ISDA: 2W5U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: IC3

IUPAC Name: (1P)-5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cccn2)cc1

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

InChI Key: WITMXBRCQWOZPX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H6 F3 N5 O2

Molecular weight: 297.193

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1P)-5-amino-1-[2-nitro-4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbonitrile
OpenEye OEToolkits	3.1.0.0	5-azanyl-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cc(c(cc1)n1ncc(C#N)c1N)[N+]([O-])=O
InChI	InChI	1.06	InChI=1S/C11H6F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2
InChIKey	InChI	1.06	CHSSXZWQMONVKB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1n(ncc1C#N)c2ccc(cc2[N+]([O-])=O)C(F)(F)F
SMILES	CACTVS	3.385	Nc1n(ncc1C#N)c2ccc(cc2[N+]([O-])=O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])n2c(c(cn2)C#N)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])n2c(c(cn2)C#N)N

Chemical Database Mapping