ISDA: 4Y2S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 49P

IUPAC Name: 1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-ol

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: C10 H7 F3 N2 O

Molecular weight: 228.171

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-ol
OpenEye OEToolkits	1.9.2	1-[3-(trifluoromethyl)phenyl]pyrazol-4-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc(c1)n2ncc(O)c2
InChI	InChI	1.03	InChI=1S/C10H7F3N2O/c11-10(12,13)7-2-1-3-8(4-7)15-6-9(16)5-14-15/h1-6,16H
InChIKey	InChI	1.03	SGZRMGCFXYGLQZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cnn(c1)c2cccc(c2)C(F)(F)F
SMILES	CACTVS	3.385	Oc1cnn(c1)c2cccc(c2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)n2cc(cn2)O)C(F)(F)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)n2cc(cn2)O)C(F)(F)F

Chemical Database Mapping