N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide

C24H26ClN3O3S — CID 51662622

IUPACN-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCc3ccc(Cl)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C24H26ClN3O3S/c1-16-3-6-19(13-17(16)2)23-14-22(27-28(23)21-10-12-32(30,31)15-21)24(29)26-11-9-18-4-7-20(25)8-5-18/h3-8,13-14,21H,9-12,15H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyCAWCDAWIWJMEBD-OAQYLSRUSA-N
MW472.01 g/mol
LogP4.15
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide

N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide (PubChem CID 51662622) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
PubChem CID51662622
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCc3ccc(Cl)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C24H26ClN3O3S/c1-16-3-6-19(13-17(16)2)23-14-22(27-28(23)21-10-12-32(30,31)15-21)24(29)26-11-9-18-4-7-20(25)8-5-18/h3-8,13-14,21H,9-12,15H2,1-2H3,(H,26,29)/t21-/m1/s1
InChIKeyCAWCDAWIWJMEBD-OAQYLSRUSA-N
XLogP4.15
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662587
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 50753701
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 51662571
5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-methylbutyl)pyrazole-3-carboxamide
CID 28916651
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662434
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[2-(4-methoxyphenyl)ethyl]-5-phenylpyrazole-3-carboxamide
CID 42343543
N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 110295336
5-(3,4-dimethylphenyl)-N,1-bis(1,1-dioxothiolan-3-yl)-N-methylpyrazole-3-carboxamide
CID 50753795
5-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pyrazole-3-carboxamide
CID 124854826
N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662513
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide
CID 124844352

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide (CID 51662622) is N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)NCCc3ccc(Cl)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
The InChIKey is CAWCDAWIWJMEBD-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26ClN3O3S/c1-16-3-6-19(13-17(16)2)23-14-22(27-28(23)21-10-12-32(30,31)15-21)24(29)26-11-9-18-4-7-20(25)8-5-18/h3-8,13-14,21H,9-12,15H2,1-2H3,(H,26,29)/t21-/m1/s1.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide has a molecular weight of 472.01 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 51662622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).