5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide

C22H23ClFN3O3S — CID 55552385

IUPAC5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H23ClFN3O3S/c1-14-20(21(23)27(25-14)13-16-5-9-18(24)10-6-16)22(28)26(3)15(2)17-7-11-19(12-8-17)31(4,29)30/h5-12,15H,13H2,1-4H3
InChIKeyJDFDOXLKOUYXRH-UHFFFAOYSA-N
MW463.96 g/mol
LogP4.27
Rot. Bonds6

About 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide

5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide (PubChem CID 55552385) has the molecular formula C22H23ClFN3O3S and a molecular weight of 463.96 g/mol. Its IUPAC name is 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide
PubChem CID55552385
Molecular FormulaC22H23ClFN3O3S
Molecular Weight463.96 g/mol
Exact Mass463.11
IUPAC Name5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H23ClFN3O3S/c1-14-20(21(23)27(25-14)13-16-5-9-18(24)10-6-16)22(28)26(3)15(2)17-7-11-19(12-8-17)31(4,29)30/h5-12,15H,13H2,1-4H3
InChIKeyJDFDOXLKOUYXRH-UHFFFAOYSA-N
XLogP4.27
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide (CID 55552385) is 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide?
The InChIKey is JDFDOXLKOUYXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O3S/c1-14-20(21(23)27(25-14)13-16-5-9-18(24)10-6-16)22(28)26(3)15(2)17-7-11-19(12-8-17)31(4,29)30/h5-12,15H,13H2,1-4H3.
What are the key properties of 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide?
5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide has a molecular weight of 463.96 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55552385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).