3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile

C13H7F3N4O — CID 167329073

IUPAC3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile
SMILESCn1nc(-c2cc(C#N)cc(C(F)(F)F)c2O)cc1C#N
InChIInChI=1S/C13H7F3N4O/c1-20-8(6-18)4-11(19-20)9-2-7(5-17)3-10(12(9)21)13(14,15)16/h2-4,21H,1H3
InChIKeyITJLZHJHLNREMC-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.55
Rot. Bonds1

About 3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile

3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 167329073) has the molecular formula C13H7F3N4O and a molecular weight of 292.22 g/mol. Its IUPAC name is 3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile
PubChem CID167329073
Molecular FormulaC13H7F3N4O
Molecular Weight292.22 g/mol
Exact Mass292.06
IUPAC Name3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile
SMILESCn1nc(-c2cc(C#N)cc(C(F)(F)F)c2O)cc1C#N
InChIInChI=1S/C13H7F3N4O/c1-20-8(6-18)4-11(19-20)9-2-7(5-17)3-10(12(9)21)13(14,15)16/h2-4,21H,1H3
InChIKeyITJLZHJHLNREMC-UHFFFAOYSA-N
XLogP2.55
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile (CID 167329073) is 3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile is Cn1nc(-c2cc(C#N)cc(C(F)(F)F)c2O)cc1C#N.
What is the InChIKey of 3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is ITJLZHJHLNREMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N4O/c1-20-8(6-18)4-11(19-20)9-2-7(5-17)3-10(12(9)21)13(14,15)16/h2-4,21H,1H3.
What are the key properties of 3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile?
3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 292.22 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 167329073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).