3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide

C17H20F3N3O — CID 151646979

IUPAC3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide
SMILESCCCC(NC(=O)c1c(C(F)F)nn(C)c1F)c1cccc(C)c1
InChIInChI=1S/C17H20F3N3O/c1-4-6-12(11-8-5-7-10(2)9-11)21-17(24)13-14(15(18)19)22-23(3)16(13)20/h5,7-9,12,15H,4,6H2,1-3H3,(H,21,24)
InChIKeyQTSIYVKJLOCPCT-UHFFFAOYSA-N
MW339.36 g/mol
LogP4.08
Rot. Bonds6

About 3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide

3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide (PubChem CID 151646979) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide
PubChem CID151646979
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide
SMILESCCCC(NC(=O)c1c(C(F)F)nn(C)c1F)c1cccc(C)c1
InChIInChI=1S/C17H20F3N3O/c1-4-6-12(11-8-5-7-10(2)9-11)21-17(24)13-14(15(18)19)22-23(3)16(13)20/h5,7-9,12,15H,4,6H2,1-3H3,(H,21,24)
InChIKeyQTSIYVKJLOCPCT-UHFFFAOYSA-N
XLogP4.08
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide (CID 151646979) is 3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide is CCCC(NC(=O)c1c(C(F)F)nn(C)c1F)c1cccc(C)c1.
What is the InChIKey of 3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide?
The InChIKey is QTSIYVKJLOCPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-4-6-12(11-8-5-7-10(2)9-11)21-17(24)13-14(15(18)19)22-23(3)16(13)20/h5,7-9,12,15H,4,6H2,1-3H3,(H,21,24).
What are the key properties of 3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide?
3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-fluoro-1-methyl-N-[1-(3-methylphenyl)butyl]pyrazole-4-carboxamide is sourced from PubChem (CID 151646979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).