3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

C12H8F3N3O2 — CID 126688167

IUPAC3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(O)O)c1
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)10-5-9(11(19)20)18(17-10)8-3-1-2-7(4-8)6-16/h1-5,11,19-20H
InChIKeyMWNOCLLSVPUAPV-UHFFFAOYSA-N
MW283.21 g/mol
LogP1.75
Rot. Bonds2

About 3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 126688167) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID126688167
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2C(O)O)c1
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)10-5-9(11(19)20)18(17-10)8-3-1-2-7(4-8)6-16/h1-5,11,19-20H
InChIKeyMWNOCLLSVPUAPV-UHFFFAOYSA-N
XLogP1.75
TPSA82.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyanophenyl)-N-[5-[(3-cyanophenyl)-hydroxymethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356168
1-(3-cyanophenyl)-N-(ethylaminomethyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146536076
1-(3-cyanophenyl)-4-methoxy-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 18549577
3-[(Z)-2-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]ethenyl]benzonitrile
CID 57436883
1-(3-cyanophenyl)-N-[2-fluoro-5-(1-phenylethyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155107461
1-(3-cyanophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 174629459
N-(3-benzoyl-5-fluorophenyl)-1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665864
1-(3-cyanophenyl)-N-[3-(1-phenylpentyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356240
tert-butyl N-[[3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 138722296
1-(3-cyanophenyl)-N-[3-[hydroxy-[4-[(4-hydroxycyclohexyl)amino]phenyl]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 138722269
1-(3-cyanophenyl)-N-[(E,2R)-1-(ethylamino)-5-fluoropent-4-en-2-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 146536469
1-[[1-(3-cyanophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-[6-(hydroxymethyl)-3-pyridinyl]urea
CID 71238610

Frequently Asked Questions

What is the IUPAC name of 3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 126688167) is 3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is N#Cc1cccc(-n2nc(C(F)(F)F)cc2C(O)O)c1.
What is the InChIKey of 3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is MWNOCLLSVPUAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c13-12(14,15)10-5-9(11(19)20)18(17-10)8-3-1-2-7(4-8)6-16/h1-5,11,19-20H.
What are the key properties of 3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 283.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dihydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 126688167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).