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

C19H14F5N3OS — CID 143664100

IUPAC3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2-c2cccc(SC(F)(F)F)c2)c(C(F)F)n1
InChIInChI=1S/C19H14F5N3OS/c1-27-10-14(16(26-27)17(20)21)18(28)25-15-8-3-2-7-13(15)11-5-4-6-12(9-11)29-19(22,23)24/h2-10,17H,1H3,(H,25,28)
InChIKeyMIWJCSIXURKPDY-UHFFFAOYSA-N
MW427.40 g/mol
LogP5.89
Rot. Bonds5

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

3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide (PubChem CID 143664100) has the molecular formula C19H14F5N3OS and a molecular weight of 427.40 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide
PubChem CID143664100
Molecular FormulaC19H14F5N3OS
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide
SMILESCn1cc(C(=O)Nc2ccccc2-c2cccc(SC(F)(F)F)c2)c(C(F)F)n1
InChIInChI=1S/C19H14F5N3OS/c1-27-10-14(16(26-27)17(20)21)18(28)25-15-8-3-2-7-13(15)11-5-4-6-12(9-11)29-19(22,23)24/h2-10,17H,1H3,(H,25,28)
InChIKeyMIWJCSIXURKPDY-UHFFFAOYSA-N
XLogP5.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.40
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(difluoromethyl)-N-[2-(4-iodophenyl)phenyl]-1-methylpyrazole-4-carboxamide
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3-(difluoromethyl)-N-[2-(2,5-difluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 57466155
3-(difluoromethyl)-N-[2-fluoro-6-(3-fluorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
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3-(difluoromethyl)-5-fluoro-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide;3-(difluoromethyl)-1-methyl-N-[2-(3,4,5-trifluorophenyl)phenyl]pyrazole-4-carboxamide
CID 160595003
1-methyl-N-[2-(3-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
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4-(difluoromethyl)-N-[2-(3-fluorophenyl)phenyl]-1-methylpyrrole-3-carboxamide
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N-(3-tert-butyl-2-fluorophenyl)-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 146322613
3-(difluoromethyl)-1-methyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide
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3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide (CID 143664100) is 3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide is Cn1cc(C(=O)Nc2ccccc2-c2cccc(SC(F)(F)F)c2)c(C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is MIWJCSIXURKPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3OS/c1-27-10-14(16(26-27)17(20)21)18(28)25-15-8-3-2-7-13(15)11-5-4-6-12(9-11)29-19(22,23)24/h2-10,17H,1H3,(H,25,28).
What are the key properties of 3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide?
3-(difluoromethyl)-1-methyl-N-[2-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 427.40 g/mol, XLogP of 5.89, 5 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-[3-(trifluoromethylsulfanyl)phenyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 143664100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).