N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C29H31F3N4O3S — CID 123747791

IUPACN-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCCN(C)S(=O)(=O)C1=CC(NC(=O)c2cn(-c3cccc(C(F)(F)F)c3)nc2-c2ccc(C)cc2)=CCC1C
InChIInChI=1S/C29H31F3N4O3S/c1-5-15-35(4)40(38,39)26-17-23(14-11-20(26)3)33-28(37)25-18-36(24-8-6-7-22(16-24)29(30,31)32)34-27(25)21-12-9-19(2)10-13-21/h6-10,12-14,16-18,20H,5,11,15H2,1-4H3,(H,33,37)
InChIKeyUXDGBZJPUAHKFP-UHFFFAOYSA-N
MW572.65 g/mol
LogP6.08
Rot. Bonds8

About N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 123747791) has the molecular formula C29H31F3N4O3S and a molecular weight of 572.65 g/mol. Its IUPAC name is N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID123747791
Molecular FormulaC29H31F3N4O3S
Molecular Weight572.65 g/mol
Exact Mass572.21
IUPAC NameN-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCCN(C)S(=O)(=O)C1=CC(NC(=O)c2cn(-c3cccc(C(F)(F)F)c3)nc2-c2ccc(C)cc2)=CCC1C
InChIInChI=1S/C29H31F3N4O3S/c1-5-15-35(4)40(38,39)26-17-23(14-11-20(26)3)33-28(37)25-18-36(24-8-6-7-22(16-24)29(30,31)32)34-27(25)21-12-9-19(2)10-13-21/h6-10,12-14,16-18,20H,5,11,15H2,1-4H3,(H,33,37)
InChIKeyUXDGBZJPUAHKFP-UHFFFAOYSA-N
XLogP6.08
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methylphenyl)-1,3-diphenyl-1H-pyrazole-4-carboxamide
CID 3510494
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
CID 2812918
Pyrazolyl benzenesulfonamide derivative, 7a
CID 57411990
Pyrazolyl benzenesulfonamide derivative, 7b
CID 57411991
N-[5-[[(2S)-1-amino-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]-2-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 139030332
N-(3-acetylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850362
N-(3-ethylphenyl)-5-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 850903
N-allyl-1,5-diphenyl-1H-pyrazole-4-carboxamide
CID 3741646
3-(4-fluorophenyl)-N-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazole-4-carboxamide
CID 3351443
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 90656813
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 90656825
N'-(2-fluorophenyl)sulfonyl-3-methyl-5-(3-methylpyrazol-1-yl)benzohydrazide
CID 135298536

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 123747791) is N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is CCCN(C)S(=O)(=O)C1=CC(NC(=O)c2cn(-c3cccc(C(F)(F)F)c3)nc2-c2ccc(C)cc2)=CCC1C.
What is the InChIKey of N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is UXDGBZJPUAHKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O3S/c1-5-15-35(4)40(38,39)26-17-23(14-11-20(26)3)33-28(37)25-18-36(24-8-6-7-22(16-24)29(30,31)32)34-27(25)21-12-9-19(2)10-13-21/h6-10,12-14,16-18,20H,5,11,15H2,1-4H3,(H,33,37).
What are the key properties of N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 572.65 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-5-[methyl(propyl)sulfamoyl]cyclohexa-1,5-dien-1-yl]-3-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 123747791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).