3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide

C17H21F2N3OS — CID 59559816

IUPAC3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide
SMILESCC(C)SC(C)c1ccccc1NC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C17H21F2N3OS/c1-10(2)24-11(3)12-7-5-6-8-14(12)20-17(23)13-9-22(4)21-15(13)16(18)19/h5-11,16H,1-4H3,(H,20,23)
InChIKeySAXYHMYKEOIRQG-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.81
Rot. Bonds6

About 3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide

3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 59559816) has the molecular formula C17H21F2N3OS and a molecular weight of 353.44 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide
PubChem CID59559816
Molecular FormulaC17H21F2N3OS
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide
SMILESCC(C)SC(C)c1ccccc1NC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C17H21F2N3OS/c1-10(2)24-11(3)12-7-5-6-8-14(12)20-17(23)13-9-22(4)21-15(13)16(18)19/h5-11,16H,1-4H3,(H,20,23)
InChIKeySAXYHMYKEOIRQG-UHFFFAOYSA-N
XLogP4.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-carbamoylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 174988541
3-(difluoromethyl)-N-[2-[2-(fluoromethyl)phenyl]phenyl]-1-methylpyrazole-4-carboxamide
CID 68910253
3-(difluoromethyl)-N-[2-(4-iodophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 66920609
3-(difluoromethyl)-1-methyl-N-[2-(4,4,4-trifluoro-3-methylbutyl)phenyl]pyrazole-4-carboxamide
CID 57497963
N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 146322613
cyclopropane;N-(2-cyclopropylphenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide;ethane
CID 143209520
3-(difluoromethyl)-N-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 57466155
3-(difluoromethyl)-1-methyl-N-(5-propan-2-yloxynaphthalen-1-yl)pyrazole-4-carboxamide
CID 162689526
N-[2-[(1R,2S)-2-cyclopropyl-2-methylcyclopropyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 147266616
N-[(2-chlorophenyl)carbamoyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 141486754
N-[2-[(1R,2S)-2-cyclopropylcyclopropyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 11493659
3-(difluoromethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 167378519

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide (CID 59559816) is 3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide is CC(C)SC(C)c1ccccc1NC(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is SAXYHMYKEOIRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3OS/c1-10(2)24-11(3)12-7-5-6-8-14(12)20-17(23)13-9-22(4)21-15(13)16(18)19/h5-11,16H,1-4H3,(H,20,23).
What are the key properties of 3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide?
3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 353.44 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 59559816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).