4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide

C12H9Cl3FN3O3S — CID 170083862

IUPAC4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide
SMILESCS(=O)(=O)Cn1nc(C(=O)Nc2ccc(F)cc2Cl)c(Cl)c1Cl
InChIInChI=1S/C12H9Cl3FN3O3S/c1-23(21,22)5-19-11(15)9(14)10(18-19)12(20)17-8-3-2-6(16)4-7(8)13/h2-4H,5H2,1H3,(H,17,20)
InChIKeyCZWZRYOYSHNOEI-UHFFFAOYSA-N
MW400.65 g/mol
LogP3.24
Rot. Bonds4

About 4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide

4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide (PubChem CID 170083862) has the molecular formula C12H9Cl3FN3O3S and a molecular weight of 400.65 g/mol. Its IUPAC name is 4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide
PubChem CID170083862
Molecular FormulaC12H9Cl3FN3O3S
Molecular Weight400.65 g/mol
Exact Mass398.94
IUPAC Name4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide
SMILESCS(=O)(=O)Cn1nc(C(=O)Nc2ccc(F)cc2Cl)c(Cl)c1Cl
InChIInChI=1S/C12H9Cl3FN3O3S/c1-23(21,22)5-19-11(15)9(14)10(18-19)12(20)17-8-3-2-6(16)4-7(8)13/h2-4H,5H2,1H3,(H,17,20)
InChIKeyCZWZRYOYSHNOEI-UHFFFAOYSA-N
XLogP3.24
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.65
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-chloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide
CID 170083868
3,6-dichloro-N-(2-chloro-4-fluorophenyl)pyridine-2-carboxamide
CID 26364309
N-(2-chloro-4-fluorophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 50945386
4-amino-N-(2-chloro-4-fluorophenyl)-1-ethylpyrazole-5-carboxamide
CID 65357625
N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4810793
4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid
CID 154649835
N-(2-chloro-4-fluorophenyl)-4-[2-(methanesulfonamido)ethyl]benzamide
CID 27005558
5-amino-2-chloro-N-(2-chloro-4-fluorophenyl)benzamide
CID 29079625
(E)-N-(2-chloro-4-fluorophenyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 26244997
4,5-dibromo-N-(2,4-dichlorophenyl)-1-methylsulfonylpyrazole-3-carboxamide
CID 154649913
6-amino-N-(2-chloro-4-fluorophenyl)pyridine-2-carboxamide
CID 62239457
5-amino-N-(2-chloro-4-fluorophenyl)-2-fluoro-3-methylbenzamide
CID 103295873

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide (CID 170083862) is 4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide is CS(=O)(=O)Cn1nc(C(=O)Nc2ccc(F)cc2Cl)c(Cl)c1Cl.
What is the InChIKey of 4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide?
The InChIKey is CZWZRYOYSHNOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3FN3O3S/c1-23(21,22)5-19-11(15)9(14)10(18-19)12(20)17-8-3-2-6(16)4-7(8)13/h2-4H,5H2,1H3,(H,17,20).
What are the key properties of 4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide?
4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide has a molecular weight of 400.65 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 170083862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).