5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide

C19H12F7N3O2 — CID 90271546

IUPAC5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccccc2OC(F)(F)F)cc1-c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C19H12F7N3O2/c1-29-14(16-10(18(21,22)23)5-4-6-11(16)20)9-13(28-29)17(30)27-12-7-2-3-8-15(12)31-19(24,25)26/h2-9H,1H3,(H,27,30)
InChIKeySOZDYLMPICWDAM-UHFFFAOYSA-N
MW447.31 g/mol
LogP5.40
Rot. Bonds4

About 5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide

5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 90271546) has the molecular formula C19H12F7N3O2 and a molecular weight of 447.31 g/mol. Its IUPAC name is 5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
PubChem CID90271546
Molecular FormulaC19H12F7N3O2
Molecular Weight447.31 g/mol
Exact Mass447.08
IUPAC Name5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccccc2OC(F)(F)F)cc1-c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C19H12F7N3O2/c1-29-14(16-10(18(21,22)23)5-4-6-11(16)20)9-13(28-29)17(30)27-12-7-2-3-8-15(12)31-19(24,25)26/h2-9H,1H3,(H,27,30)
InChIKeySOZDYLMPICWDAM-UHFFFAOYSA-N
XLogP5.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.31
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide (CID 90271546) is 5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide is Cn1nc(C(=O)Nc2ccccc2OC(F)(F)F)cc1-c1c(F)cccc1C(F)(F)F.
What is the InChIKey of 5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is SOZDYLMPICWDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F7N3O2/c1-29-14(16-10(18(21,22)23)5-4-6-11(16)20)9-13(28-29)17(30)27-12-7-2-3-8-15(12)31-19(24,25)26/h2-9H,1H3,(H,27,30).
What are the key properties of 5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 447.31 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 90271546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).