N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide

C26H24FN3O4S — CID 121253642

IUPACN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1cc(F)ccc1-c1cc(C(=O)NS(=O)(=O)c2ccccc2)n(Cc2c(C)cccc2C)n1
InChIInChI=1S/C26H24FN3O4S/c1-17-8-7-9-18(2)22(17)16-30-24(26(31)29-35(32,33)20-10-5-4-6-11-20)15-23(28-30)21-13-12-19(27)14-25(21)34-3/h4-15H,16H2,1-3H3,(H,29,31)
InChIKeyJNENQUWKUFUSJZ-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.48
Rot. Bonds7

About N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide

N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide (PubChem CID 121253642) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide
PubChem CID121253642
Molecular FormulaC26H24FN3O4S
Molecular Weight493.56 g/mol
Exact Mass493.15
IUPAC NameN-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide
SMILESCOc1cc(F)ccc1-c1cc(C(=O)NS(=O)(=O)c2ccccc2)n(Cc2c(C)cccc2C)n1
InChIInChI=1S/C26H24FN3O4S/c1-17-8-7-9-18(2)22(17)16-30-24(26(31)29-35(32,33)20-10-5-4-6-11-20)15-23(28-30)21-13-12-19(27)14-25(21)34-3/h4-15H,16H2,1-3H3,(H,29,31)
InChIKeyJNENQUWKUFUSJZ-UHFFFAOYSA-N
XLogP4.48
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(2-fluorophenyl)pyrazole-5-carboxamide
CID 121253134
3-[5-(benzenesulfonylcarbamoyl)-1-[(2,6-dimethylphenyl)methyl]pyrazol-3-yl]benzoic acid
CID 121251118
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxamide
CID 121252916
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-[3-[(2-methylpropan-2-yl)oxy]phenyl]pyrazole-5-carboxamide
CID 121253143
N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121250562
N-[5-(4-chlorophenyl)-3-(4-fluoro-2-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
CID 67580098
3-tert-butyl-N-[(3-methoxy-2-pyridinyl)sulfonyl]-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121251673
N-(benzenesulfonyl)-6-fluoro-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxamide
CID 121252418
2-[[2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetyl]amino]-2-phenylacetic acid
CID 53370931
2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid
CID 155988272
2-[2-[5-(2,3-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]-5-fluorophenoxy]acetic acid
CID 129458823
N-(benzenesulfonyl)-3-tert-butyl-1-[1-(2-methoxyphenyl)ethyl]pyrazole-5-carboxamide
CID 175078781

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide (CID 121253642) is N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide is COc1cc(F)ccc1-c1cc(C(=O)NS(=O)(=O)c2ccccc2)n(Cc2c(C)cccc2C)n1.
What is the InChIKey of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide?
The InChIKey is JNENQUWKUFUSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-17-8-7-9-18(2)22(17)16-30-24(26(31)29-35(32,33)20-10-5-4-6-11-20)15-23(28-30)21-13-12-19(27)14-25(21)34-3/h4-15H,16H2,1-3H3,(H,29,31).
What are the key properties of N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide?
N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-1-[(2,6-dimethylphenyl)methyl]-3-(4-fluoro-2-methoxyphenyl)pyrazole-5-carboxamide is sourced from PubChem (CID 121253642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).