3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile

C12H8F3N3O — CID 154081623

IUPAC3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2c(C(F)(F)F)n[nH]c2CO)c1
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)11-10(9(6-19)17-18-11)8-3-1-2-7(4-8)5-16/h1-4,19H,6H2,(H,17,18)
InChIKeyHKYPSIZKECWPTR-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.46
Rot. Bonds2

About 3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile

3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile (PubChem CID 154081623) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile
PubChem CID154081623
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2c(C(F)(F)F)n[nH]c2CO)c1
InChIInChI=1S/C12H8F3N3O/c13-12(14,15)11-10(9(6-19)17-18-11)8-3-1-2-7(4-8)5-16/h1-4,19H,6H2,(H,17,18)
InChIKeyHKYPSIZKECWPTR-UHFFFAOYSA-N
XLogP2.46
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,6-difluorophenyl)benzonitrile
CID 83810039
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389
3-[2-(hydroxymethyl)phenyl]benzonitrile
CID 1392149
3-(10-phenylanthracen-9-yl)benzonitrile
CID 89026886
[2-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enylidene]azanide
CID 139243045
3-[4-(hydroxymethyl)-3-methylphenyl]benzonitrile
CID 69444919
3-(1H-pyrazol-4-yl)benzonitrile;2,2,2-trifluoroacetic acid
CID 66597404
3-(2-sulfanylnaphthalen-1-yl)benzonitrile
CID 175013764
3-(2,6-dibromophenyl)benzonitrile
CID 153317641
3-(2,4-difluoro-3-pyridinyl)benzonitrile
CID 68537562
2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54587655
3-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]benzonitrile
CID 55263306

Frequently Asked Questions

What is the IUPAC name of 3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile (CID 154081623) is 3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile is N#Cc1cccc(-c2c(C(F)(F)F)n[nH]c2CO)c1.
What is the InChIKey of 3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is HKYPSIZKECWPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c13-12(14,15)11-10(9(6-19)17-18-11)8-3-1-2-7(4-8)5-16/h1-4,19H,6H2,(H,17,18).
What are the key properties of 3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile?
3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 267.21 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 154081623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).