ISDA: 7JYS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VTD

IUPAC Name: 3-(3-chlorophenyl)-5-methyl-1H-pyrazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cc[nH]n2)cc1

InChI: InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)

InChI Key: OEDUIFSDODUDRK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H9 Cl N2

Molecular weight: 192.645

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-(3-chlorophenyl)-5-methyl-1H-pyrazole
OpenEye OEToolkits	2.0.7	3-(3-chlorophenyl)-5-methyl-1~{H}-pyrazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(C)nn1)c2cc(ccc2)Cl
InChI	InChI	1.03	InChI=1S/C10H9ClN2/c1-7-5-10(13-12-7)8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)
InChIKey	InChI	1.03	KOMMMAVILXYEJR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]nc(c1)c2cccc(Cl)c2
SMILES	CACTVS	3.385	Cc1[nH]nc(c1)c2cccc(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n[nH]1)c2cccc(c2)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n[nH]1)c2cccc(c2)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	15451749
SureChEMBL	SCHEMBL4116250