ISDA: 9TC7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JU1

IUPAC Name: 4-[(4~{S})-4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxidanylidene-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1c2[nH]nc(-c3ccccc3)c2[C@H](c2ccccc2)N1c1ccccc1

InChI: InChI=1S/C23H17N3O/c27-23-21-19(20(24-25-21)16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)26(23)18-14-8-3-9-15-18/h1-15,22H,(H,24,25)/t22-/m0/s1

InChI Key: TZCIQTXJNXQVIJ-QFIPXVFZSA-N

Physiochemical Descriptor:

Formula: C25 H19 N3 O4

Molecular weight: 425.436

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[(4~{S})-4-(3-hydroxyphenyl)-3-(4-methylphenyl)-6-oxidanylidene-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H19N3O4/c1-14-5-7-15(8-6-14)21-20-22(27-26-21)24(30)28(18-11-9-16(10-12-18)25(31)32)23(20)17-3-2-4-19(29)13-17/h2-13,23,29H,1H3,(H,26,27)(H,31,32)/t23-/m0/s1
InChIKey	InChI	1.06	VGUQVYZXABOXCX-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)c2n[nH]c3C(=O)N([C@@H](c4cccc(O)c4)c23)c5ccc(cc5)C(O)=O
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2n[nH]c3C(=O)N([CH](c4cccc(O)c4)c23)c5ccc(cc5)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)c2c3c([nH]n2)C(=O)N([C@H]3c4cccc(c4)O)c5ccc(cc5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)O)c5ccc(cc5)C(=O)O