3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide

C20H19F2N3O3S — CID 86963401

IUPAC3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(CS(C)(=O)=O)cccc1NC(=O)c1cn(C)nc1-c1ccc(F)cc1F
InChIInChI=1S/C20H19F2N3O3S/c1-12-13(11-29(3,27)28)5-4-6-18(12)23-20(26)16-10-25(2)24-19(16)15-8-7-14(21)9-17(15)22/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyVIEZKPJIYBPPOP-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.47
Rot. Bonds5

About 3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide

3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 86963401) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide
PubChem CID86963401
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC Name3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1c(CS(C)(=O)=O)cccc1NC(=O)c1cn(C)nc1-c1ccc(F)cc1F
InChIInChI=1S/C20H19F2N3O3S/c1-12-13(11-29(3,27)28)5-4-6-18(12)23-20(26)16-10-25(2)24-19(16)15-8-7-14(21)9-17(15)22/h4-10H,11H2,1-3H3,(H,23,26)
InChIKeyVIEZKPJIYBPPOP-UHFFFAOYSA-N
XLogP3.47
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,4-difluorophenyl)-1-methyl-N-naphthalen-2-ylpyrazole-4-carboxamide
CID 86947975
ethyl N-[4-[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]phenyl]carbamate
CID 86948177
3-(2,4-difluorophenyl)-1-methyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 95900693
N-[2-(4-bromoanilino)-2-oxoethyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86948212
N-[4-chloro-3-(methylsulfinylmethyl)phenyl]-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86956500
3-(2,4-difluorophenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide
CID 86948039
N'-(4-bromobenzoyl)-3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbohydrazide
CID 86947969
6-[[2-methyl-3-(methylsulfonylmethyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 146128325
3-(2,4-difluorophenyl)-N-(4-hydroxycyclohexyl)-1-methylpyrazole-4-carboxamide
CID 111137730
3-(2,4-difluorophenyl)-1-methyl-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]pyrazole-4-carboxamide
CID 86948325
3-(2,4-difluorophenyl)-1-methyl-N-(3-methyl-4-pyridin-3-yloxyphenyl)pyrazole-4-carboxamide
CID 86948264
methyl N-[4-[[[3-(2,4-difluorophenyl)-1-methylpyrazole-4-carbonyl]amino]methyl]phenyl]carbamate
CID 86948179

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide (CID 86963401) is 3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide is Cc1c(CS(C)(=O)=O)cccc1NC(=O)c1cn(C)nc1-c1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is VIEZKPJIYBPPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-12-13(11-29(3,27)28)5-4-6-18(12)23-20(26)16-10-25(2)24-19(16)15-8-7-14(21)9-17(15)22/h4-10H,11H2,1-3H3,(H,23,26).
What are the key properties of 3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide?
3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86963401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).