4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile

C12H8F3N3O — CID 156803665

IUPAC4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile
SMILESCn1nc(-c2cc(C#N)ccc2O)cc1C(F)(F)F
InChIInChI=1S/C12H8F3N3O/c1-18-11(12(13,14)15)5-9(17-18)8-4-7(6-16)2-3-10(8)19/h2-5,19H,1H3
InChIKeyIJKIUDDKNQLGQK-UHFFFAOYSA-N
MW267.21 g/mol
LogP2.68
Rot. Bonds1

About 4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile

4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile (PubChem CID 156803665) has the molecular formula C12H8F3N3O and a molecular weight of 267.21 g/mol. Its IUPAC name is 4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile
PubChem CID156803665
Molecular FormulaC12H8F3N3O
Molecular Weight267.21 g/mol
Exact Mass267.06
IUPAC Name4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile
SMILESCn1nc(-c2cc(C#N)ccc2O)cc1C(F)(F)F
InChIInChI=1S/C12H8F3N3O/c1-18-11(12(13,14)15)5-9(17-18)8-4-7(6-16)2-3-10(8)19/h2-5,19H,1H3
InChIKeyIJKIUDDKNQLGQK-UHFFFAOYSA-N
XLogP2.68
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile?
The IUPAC name of 4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile (CID 156803665) is 4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile is Cn1nc(-c2cc(C#N)ccc2O)cc1C(F)(F)F.
What is the InChIKey of 4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile?
The InChIKey is IJKIUDDKNQLGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O/c1-18-11(12(13,14)15)5-9(17-18)8-4-7(6-16)2-3-10(8)19/h2-5,19H,1H3.
What are the key properties of 4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile?
4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile has a molecular weight of 267.21 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 156803665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).