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

C12H8F3N3O — CID 10849426

IUPAC3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2CO)c1
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)11-5-10(7-19)18(17-11)9-3-1-2-8(4-9)6-16/h1-5,19H,7H2
InChIKeyYFWXWRNUCHZCQM-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.26
Rot. Bonds2

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

3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 10849426) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID10849426
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESN#Cc1cccc(-n2nc(C(F)(F)F)cc2CO)c1
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)11-5-10(7-19)18(17-11)9-3-1-2-8(4-9)6-16/h1-5,19H,7H2
InChIKeyYFWXWRNUCHZCQM-UHFFFAOYSA-N
XLogP2.26
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methanol
CID 16640531
1-(3-Cyanophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 10540753
[1-[2-(Aminomethyl)phenyl]-5-Methyl-Pyrazol-3-Yl]methanol
CID 72193903
[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanol
CID 14576145
[1-[3-(Trifluoromethyl)phenyl]-4,5,6,7-tetrahydroindazol-3-yl]methanol
CID 14576208
[1-(4-Fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanol
CID 14576216
[2-(4-Fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]methanol
CID 14965140
2-(4-Fluorophenyl)-2,4,5,6,7,8-hexahydrocycloheptapyrazole-3-methanol
CID 14965156
(5-fluoro-1-phenyl-3-trifluoromethyl-1H-pyrazol-4-yl)-methanol
CID 17862906
[4-(3,5-Bis-trifluoromethyl-pyrazol-1-yl)-phenyl]-methanol
CID 18449040
1-(4-Fluorophenyl)-1,4,5,6,7,8-hexahydrocycloheptapyrazole-3-methanol
CID 20094651
2-{4-[5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}ethanol
CID 22244551

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 10849426) is 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is N#Cc1cccc(-n2nc(C(F)(F)F)cc2CO)c1.
What is the InChIKey of 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is YFWXWRNUCHZCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c13-12(14,15)11-5-10(7-19)18(17-11)9-3-1-2-8(4-9)6-16/h1-5,19H,7H2.
What are the key properties of 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 267.21 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 10849426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).