ISDA: 13EA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DFJ

IUPAC Name: (3M)-3-[(8R)-3-cyclopropyl-2-(furan-2-yl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(-c2ccccc2)[nH]c2c(C3CC3)c(-c3ccco3)nn12

InChI: InChI=1S/C19H15N3O2/c23-16-11-14(12-5-2-1-3-6-12)20-19-17(13-8-9-13)18(21-22(16)19)15-7-4-10-24-15/h1-7,10-11,13,20H,8-9H2

InChI Key: ZFYFRJBFASWXLX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H15 N3 O4

Molecular weight: 361.351

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3M)-3-[(8R)-3-cyclopropyl-2-(furan-2-yl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid
OpenEye OEToolkits	3.1.0.0	3-[3-cyclopropyl-2-(furan-2-yl)-7-oxidanylidene-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)c1cccc(c1)C=1Nc2n(nc(c3ccco3)c2C2CC2)C(=O)C=1
InChI	InChI	1.06	InChI=1S/C20H15N3O4/c24-16-10-14(12-3-1-4-13(9-12)20(25)26)21-19-17(11-6-7-11)18(22-23(16)19)15-5-2-8-27-15/h1-5,8-11,21H,6-7H2,(H,25,26)
InChIKey	InChI	1.06	KOEOFZTZNAIEEA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cccc(c1)C2=CC(=O)n3nc(c4occc4)c(C5CC5)c3N2
SMILES	CACTVS	3.385	OC(=O)c1cccc(c1)C2=CC(=O)n3nc(c4occc4)c(C5CC5)c3N2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)C(=O)O)C2=CC(=O)n3c(c(c(n3)c4ccco4)C5CC5)N2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)C(=O)O)C2=CC(=O)n3c(c(c(n3)c4ccco4)C5CC5)N2