ISDA: 5XRD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 9ZC

IUPAC Name: N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2c[nH]nc2-c2ccccc2)cc1

InChI: InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-16-17-15(14)13-9-5-2-6-10-13/h1-11H,(H,16,17)

InChI Key: MQWYZELNDPRANJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H23 N3 O4

Molecular weight: 381.425

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 11

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
OpenEye OEToolkits	2.0.6	~{N}-[3-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-4-(4-methoxyphenyl)-1~{H}-pyrazol-5-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c1c(cc(O)c(c1)C(C)C)O)nnc(c2c3ccc(OC)cc3)NC(=O)C
InChI	InChI	1.03	InChI=1S/C21H23N3O4/c1-11(2)15-9-16(18(27)10-17(15)26)20-19(21(24-23-20)22-12(3)25)13-5-7-14(28-4)8-6-13/h5-11,26-27H,1-4H3,(H2,22,23,24,25)
InChIKey	InChI	1.03	ZTRPWCLDRPQIBF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2c([nH]nc2c3cc(C(C)C)c(O)cc3O)NC(C)=O
SMILES	CACTVS	3.385	COc1ccc(cc1)c2c([nH]nc2c3cc(C(C)C)c(O)cc3O)NC(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)c1cc(c(cc1O)O)c2c(c([nH]n2)NC(=O)C)c3ccc(cc3)OC
SMILES	OpenEye OEToolkits	2.0.6	CC(C)c1cc(c(cc1O)O)c2c(c([nH]n2)NC(=O)C)c3ccc(cc3)OC

Chemical Database Mapping

Database	Reference ID
PubChem	138376562