5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide

C25H29Cl3N4O3S — CID 56668680

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCCCCCNS(C)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl3N4O3S/c1-17-23(25(33)29-14-6-4-3-5-7-15-30-36(2,34)35)31-32(22-13-12-20(27)16-21(22)28)24(17)18-8-10-19(26)11-9-18/h8-13,16,30H,3-7,14-15H2,1-2H3,(H,29,33)
InChIKeyOEODGEHOQCFPAS-UHFFFAOYSA-N
MW571.96 g/mol
LogP6.04
Rot. Bonds12

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide (PubChem CID 56668680) has the molecular formula C25H29Cl3N4O3S and a molecular weight of 571.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide
PubChem CID56668680
Molecular FormulaC25H29Cl3N4O3S
Molecular Weight571.96 g/mol
Exact Mass570.10
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCCCCCNS(C)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl3N4O3S/c1-17-23(25(33)29-14-6-4-3-5-7-15-30-36(2,34)35)31-32(22-13-12-20(27)16-21(22)28)24(17)18-8-10-19(26)11-9-18/h8-13,16,30H,3-7,14-15H2,1-2H3,(H,29,33)
InChIKeyOEODGEHOQCFPAS-UHFFFAOYSA-N
XLogP6.04
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.96
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Rimonabant
CID 104850
N-(piperidin-1-yl)-1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-1H-pyrazole-3-carboxamide
CID 2125
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 23624319
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-Pyrazole-3-carboxamide
CID 66844170
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-n-pentyl-1H-pyrazole-3-carboxamide
CID 9868408
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 24863732
Rimonabant Hydrochloride
CID 104849
2-(2-Chlorophenyl)-3-(4-chlorophenyl)-6-propan-2-yl-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 21868807
1-(2,4-Dichloro-phenyl)-4-methyl-5-(4-pentyl-phenyl)-1H-pyrazole-3-carboxylic acid piperidin-1-ylamide
CID 10141695
N-[[2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 49800487
(2S)-N-[[2-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 49800489
1-{[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazol-3-yl]carbonyl}-4-phenylpiperidine-4-carboxamide
CID 57342713

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide (CID 56668680) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide is Cc1c(C(=O)NCCCCCCCNS(C)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide?
The InChIKey is OEODGEHOQCFPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl3N4O3S/c1-17-23(25(33)29-14-6-4-3-5-7-15-30-36(2,34)35)31-32(22-13-12-20(27)16-21(22)28)24(17)18-8-10-19(26)11-9-18/h8-13,16,30H,3-7,14-15H2,1-2H3,(H,29,33).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide has a molecular weight of 571.96 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(methanesulfonamido)heptyl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 56668680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).