N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide

C12H9F4N3O — CID 129031651

IUPACN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(F)c(C(F)(F)F)c1)c1cn[nH]c1
InChIInChI=1S/C12H9F4N3O/c13-10-2-1-7(3-9(10)12(14,15)16)4-17-11(20)8-5-18-19-6-8/h1-3,5-6H,4H2,(H,17,20)(H,18,19)
InChIKeyGRRCEWOMRTYUFR-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.50
Rot. Bonds3

About N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide (PubChem CID 129031651) has the molecular formula C12H9F4N3O and a molecular weight of 287.22 g/mol. Its IUPAC name is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
PubChem CID129031651
Molecular FormulaC12H9F4N3O
Molecular Weight287.22 g/mol
Exact Mass287.07
IUPAC NameN-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(F)c(C(F)(F)F)c1)c1cn[nH]c1
InChIInChI=1S/C12H9F4N3O/c13-10-2-1-7(3-9(10)12(14,15)16)4-17-11(20)8-5-18-19-6-8/h1-3,5-6H,4H2,(H,17,20)(H,18,19)
InChIKeyGRRCEWOMRTYUFR-UHFFFAOYSA-N
XLogP2.50
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide (CID 129031651) is N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide is O=C(NCc1ccc(F)c(C(F)(F)F)c1)c1cn[nH]c1.
What is the InChIKey of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is GRRCEWOMRTYUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3O/c13-10-2-1-7(3-9(10)12(14,15)16)4-17-11(20)8-5-18-19-6-8/h1-3,5-6H,4H2,(H,17,20)(H,18,19).
What are the key properties of N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide?
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 287.22 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 129031651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).