ISDA: 4BDH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: WVI

IUPAC Name: 3-METHYL-4-(THIOPHEN-2-YL)-1H-PYRAZOL-5-AMINE

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1csc(-c2cn[nH]c2)c1

InChI: InChI=1S/C7H6N2S/c1-2-7(10-3-1)6-4-8-9-5-6/h1-5H,(H,8,9)

InChI Key: KSBRNWDGHQJMGT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H9 N3 S

Molecular weight: 179.242

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-methyl-4-(thiophen-2-yl)-1H-pyrazol-5-amine
OpenEye OEToolkits	1.9.2	3-methyl-4-thiophen-2-yl-1H-pyrazol-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nc(c(c1C)c2sccc2)N
InChI	InChI	1.03	InChI=1S/C8H9N3S/c1-5-7(8(9)11-10-5)6-3-2-4-12-6/h2-4H,1H3,(H3,9,10,11)
InChIKey	InChI	1.03	LTNSHOVGLDMJRU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1n[nH]c(N)c1c2sccc2
SMILES	CACTVS	3.385	Cc1n[nH]c(N)c1c2sccc2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c(c([nH]n1)N)c2cccs2
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c([nH]n1)N)c2cccs2

Chemical Database Mapping

Database	Reference ID
PubChem	3815550
ZINC	ZINC000008701430