4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide

C12H8ClF4N3O — CID 844747

IUPAC4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H8ClF4N3O/c1-20-10(7(13)5-18-20)11(21)19-9-4-6(12(15,16)17)2-3-8(9)14/h2-5H,1H3,(H,19,21)
InChIKeyFDZQQPMIHMLKKM-UHFFFAOYSA-N
MW321.66 g/mol
LogP3.48
Rot. Bonds2

About 4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide

4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide (PubChem CID 844747) has the molecular formula C12H8ClF4N3O and a molecular weight of 321.66 g/mol. Its IUPAC name is 4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide
PubChem CID844747
Molecular FormulaC12H8ClF4N3O
Molecular Weight321.66 g/mol
Exact Mass321.03
IUPAC Name4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H8ClF4N3O/c1-20-10(7(13)5-18-20)11(21)19-9-4-6(12(15,16)17)2-3-8(9)14/h2-5H,1H3,(H,19,21)
InChIKeyFDZQQPMIHMLKKM-UHFFFAOYSA-N
XLogP3.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide (CID 844747) is 4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is FDZQQPMIHMLKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4N3O/c1-20-10(7(13)5-18-20)11(21)19-9-4-6(12(15,16)17)2-3-8(9)14/h2-5H,1H3,(H,19,21).
What are the key properties of 4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide?
4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 321.66 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 844747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).