1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide

C13H9F3N4O — CID 64782095

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F3N4O/c1-18-12(21)11-4-5-20(19-11)9-3-2-8(7-17)10(6-9)13(14,15)16/h2-6H,1H3,(H,18,21)
InChIKeyFYWQWRCEYSIUTQ-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.12
Rot. Bonds2

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide

1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide (PubChem CID 64782095) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
PubChem CID64782095
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2ccc(C#N)c(C(F)(F)F)c2)n1
InChIInChI=1S/C13H9F3N4O/c1-18-12(21)11-4-5-20(19-11)9-3-2-8(7-17)10(6-9)13(14,15)16/h2-6H,1H3,(H,18,21)
InChIKeyFYWQWRCEYSIUTQ-UHFFFAOYSA-N
XLogP2.12
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide (CID 64782095) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2ccc(C#N)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is FYWQWRCEYSIUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c1-18-12(21)11-4-5-20(19-11)9-3-2-8(7-17)10(6-9)13(14,15)16/h2-6H,1H3,(H,18,21).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide?
1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 294.24 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 64782095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).