N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide

C13H9F3N4O — CID 103117861

IUPACN-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C13H9F3N4O/c1-20-5-4-11(19-20)12(21)18-10-3-2-9(13(14,15)16)6-8(10)7-17/h2-6H,1H3,(H,18,21)
InChIKeyLKFNNKDEWWTZJP-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.56
Rot. Bonds2

About N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide

N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 103117861) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID103117861
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC NameN-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2C#N)n1
InChIInChI=1S/C13H9F3N4O/c1-20-5-4-11(19-20)12(21)18-10-3-2-9(13(14,15)16)6-8(10)7-17/h2-6H,1H3,(H,18,21)
InChIKeyLKFNNKDEWWTZJP-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide (CID 103117861) is N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2C#N)n1.
What is the InChIKey of N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is LKFNNKDEWWTZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c1-20-5-4-11(19-20)12(21)18-10-3-2-9(13(14,15)16)6-8(10)7-17/h2-6H,1H3,(H,18,21).
What are the key properties of N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide?
N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 294.24 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-(trifluoromethyl)phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103117861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).