ISDA: 9QXB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: X6W

IUPAC Name: methyl-3-methyl-5-phenyl-2H-pyrazol-4-methyl amine

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: C12 H15 N3

Molecular weight: 201.268

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-methyl-1-(1-methyl-3-phenyl-1H-pyrazol-5-yl)methanamine
OpenEye OEToolkits	1.7.6	N-methyl-1-(2-methyl-5-phenyl-pyrazol-3-yl)methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c(c1ccccc1)cc(n2C)CNC
InChI	InChI	1.03	InChI=1S/C12H15N3/c1-13-9-11-8-12(14-15(11)2)10-6-4-3-5-7-10/h3-8,13H,9H2,1-2H3
InChIKey	InChI	1.03	QFUHILGXHQHXHY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCc1cc(nn1C)c2ccccc2
SMILES	CACTVS	3.385	CNCc1cc(nn1C)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CNCc1cc(nn1C)c2ccccc2
SMILES	OpenEye OEToolkits	1.7.6	CNCc1cc(nn1C)c2ccccc2

Chemical Database Mapping