ISDA: 37DK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DMZ

IUPAC Name: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenylpiperidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C2CCN(c3cn[nH]c3)CC2)cc1

InChI: InChI=1S/C14H17N3/c1-2-4-12(5-3-1)13-6-8-17(9-7-13)14-10-15-16-11-14/h1-5,10-11,13H,6-9H2,(H,15,16)

InChI Key: BXSJTPNCCTWJEP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H21 N3

Molecular weight: 255.358

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-(3,5-dimethyl-1H-pyrazol-4-yl)-4-phenylpiperidine
OpenEye OEToolkits	3.1.0.0	1-(3,5-dimethyl-1~{H}-pyrazol-4-yl)-4-phenyl-piperidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1n[NH]c(C)c1N1CCC(CC1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C16H21N3/c1-12-16(13(2)18-17-12)19-10-8-15(9-11-19)14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3,(H,17,18)
InChIKey	InChI	1.06	RGCFUMMICSDFTK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]nc(C)c1N2CCC(CC2)c3ccccc3
SMILES	CACTVS	3.385	Cc1[nH]nc(C)c1N2CCC(CC2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(c(n[nH]1)C)N2CCC(CC2)c3ccccc3
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(c(n[nH]1)C)N2CCC(CC2)c3ccccc3