1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide

C30H28Cl2N4OS — CID 25052992

IUPAC1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCc2ccccc2)s1
InChIInChI=1S/C30H28Cl2N4OS/c1-21-28(30(37)34-35-18-8-3-9-19-35)33-36(26-16-14-23(31)20-25(26)32)29(21)27-17-15-24(38-27)13-7-6-12-22-10-4-2-5-11-22/h2,4-5,10-11,14-17,20H,3,6,8-9,12,18-19H2,1H3,(H,34,37)
InChIKeyLLWJMTCYPFQWGT-UHFFFAOYSA-N
MW563.55 g/mol
LogP7.33
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide

1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 25052992) has the molecular formula C30H28Cl2N4OS and a molecular weight of 563.55 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID25052992
Molecular FormulaC30H28Cl2N4OS
Molecular Weight563.55 g/mol
Exact Mass562.14
IUPAC Name1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCc2ccccc2)s1
InChIInChI=1S/C30H28Cl2N4OS/c1-21-28(30(37)34-35-18-8-3-9-19-35)33-36(26-16-14-23(31)20-25(26)32)29(21)27-17-15-24(38-27)13-7-6-12-22-10-4-2-5-11-22/h2,4-5,10-11,14-17,20H,3,6,8-9,12,18-19H2,1H3,(H,34,37)
InChIKeyLLWJMTCYPFQWGT-UHFFFAOYSA-N
XLogP7.33
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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
AM6545
CID 46912919
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfanyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 23624319
Pyrazole derivative 20
CID 24857045
5-(4-Chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylsulfinyl-N-(piperidin-1-yl)-1H-pyrazole-3-carboxamide
CID 24863732
TM-38837
CID 49779607
Rimonabant Hydrochloride
CID 104849
1-(2,4-Dichloro-phenyl)-4-methyl-5-(4-pentyl-phenyl)-1H-pyrazole-3-carboxylic acid piperidin-1-ylamide
CID 10141695
3-(5-Chloro-2-thienyl)-N'-((E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-YL)methylidene)-1H-pyrazole-5-carbohydrazide
CID 6869553
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperazin-1-yl)pyrazole-3-carboxamide
CID 23652124
AM6538
CID 46912833

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide (CID 25052992) is 1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide is Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCCc2ccccc2)s1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is LLWJMTCYPFQWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4OS/c1-21-28(30(37)34-35-18-8-3-9-19-35)33-36(26-16-14-23(31)20-25(26)32)29(21)27-17-15-24(38-27)13-7-6-12-22-10-4-2-5-11-22/h2,4-5,10-11,14-17,20H,3,6,8-9,12,18-19H2,1H3,(H,34,37).
What are the key properties of 1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 563.55 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-4-methyl-5-[5-(4-phenylbut-1-ynyl)thiophen-2-yl]-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 25052992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).