ISDA: 4Y2J

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 49G

IUPAC Name: N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNCc2cc[nH]n2)cc1

InChI: InChI=1S/C12H15N3/c1-2-4-11(5-3-1)6-8-13-10-12-7-9-14-15-12/h1-5,7,9,13H,6,8,10H2,(H,14,15)

InChI Key: PAGKFYQRYCDTGX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H17 N3

Molecular weight: 215.294

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-phenylethanamine
OpenEye OEToolkits	1.9.2	N-[(1-methylpyrazol-3-yl)methyl]-2-phenyl-ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(ccn1C)CNCCc2ccccc2
InChI	InChI	1.03	InChI=1S/C13H17N3/c1-16-10-8-13(15-16)11-14-9-7-12-5-3-2-4-6-12/h2-6,8,10,14H,7,9,11H2,1H3
InChIKey	InChI	1.03	KFUQJDBRNAORPV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ccc(CNCCc2ccccc2)n1
SMILES	CACTVS	3.385	Cn1ccc(CNCCc2ccccc2)n1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cn1ccc(n1)CNCCc2ccccc2
SMILES	OpenEye OEToolkits	1.9.2	Cn1ccc(n1)CNCCc2ccccc2

Chemical Database Mapping

Database	Reference ID
PubChem	7017351
ZINC	ZINC000002536461