1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C24H26ClN3O3S — CID 55825497

IUPAC1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H26ClN3O3S/c1-16(17-8-14-20(15-9-17)32(2,30)31)26-24(29)23-21-6-4-3-5-7-22(21)28(27-23)19-12-10-18(25)11-13-19/h8-16H,3-7H2,1-2H3,(H,26,29)
InChIKeyZSQPGDVVGMVYQP-UHFFFAOYSA-N
MW472.01 g/mol
LogP4.69
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 55825497) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID55825497
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCC(NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H26ClN3O3S/c1-16(17-8-14-20(15-9-17)32(2,30)31)26-24(29)23-21-6-4-3-5-7-22(21)28(27-23)19-12-10-18(25)11-13-19/h8-16H,3-7H2,1-2H3,(H,26,29)
InChIKeyZSQPGDVVGMVYQP-UHFFFAOYSA-N
XLogP4.69
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-(1-hydroxybutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 112841330
1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 51958984
N-[1-(4-fluorophenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42929735
1-(4-chlorophenyl)-N-[2-(methylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 120829458
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25491200
1-(4-fluorophenyl)-N-(4-methylsulfonylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 16618890
1-(4-fluorophenyl)-N-[(1R)-1-pyridin-4-ylethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 30480120
N-[(4-methylsulfonylphenyl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 60511744
N-(3-aminobutyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;hydrochloride
CID 119496276
N-(3-hydroxybutan-2-yl)-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 146126250
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
N-(2-amino-2-methylpropyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;hydrochloride
CID 119627231

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 55825497) is 1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is CC(NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is ZSQPGDVVGMVYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-16(17-8-14-20(15-9-17)32(2,30)31)26-24(29)23-21-6-4-3-5-7-22(21)28(27-23)19-12-10-18(25)11-13-19/h8-16H,3-7H2,1-2H3,(H,26,29).
What are the key properties of 1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 472.01 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 55825497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).