N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

C18H22ClN3O3S — CID 110295336

IUPACN-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2ccc(Cl)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22ClN3O3S/c1-3-12(2)20-18(23)16-10-17(13-4-6-14(19)7-5-13)22(21-16)15-8-9-26(24,25)11-15/h4-7,10,12,15H,3,8-9,11H2,1-2H3,(H,20,23)
InChIKeyHVSRAXOBUBCGSH-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.09
Rot. Bonds5

About N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide

N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (PubChem CID 110295336) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
PubChem CID110295336
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC NameN-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
SMILESCCC(C)NC(=O)c1cc(-c2ccc(Cl)cc2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C18H22ClN3O3S/c1-3-12(2)20-18(23)16-10-17(13-4-6-14(19)7-5-13)22(21-16)15-8-9-26(24,25)11-15/h4-7,10,12,15H,3,8-9,11H2,1-2H3,(H,20,23)
InChIKeyHVSRAXOBUBCGSH-UHFFFAOYSA-N
XLogP3.09
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]pyrazole-3-carboxamide
CID 124844352
5-(4-chlorophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]pyrazole-3-carboxamide
CID 124854826
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997349
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662587
N-[2-(4-chlorophenyl)ethyl]-5-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazole-3-carboxamide
CID 51662622
N-[(4-chlorophenyl)methyl]-5-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 50753701
N-(3-chloro-4-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662513
N-(4-acetamidophenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662531
N-tert-butyl-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753507
1-(1,1-dioxothiolan-3-yl)-N,5-bis(4-methoxyphenyl)pyrazole-3-carboxamide
CID 20997352
N-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-propan-2-ylpyrazole-3-carboxamide
CID 20997403
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(3-methylphenyl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 51662492

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The IUPAC name of N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide (CID 110295336) is N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is CCC(C)NC(=O)c1cc(-c2ccc(Cl)cc2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
The InChIKey is HVSRAXOBUBCGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-3-12(2)20-18(23)16-10-17(13-4-6-14(19)7-5-13)22(21-16)15-8-9-26(24,25)11-15/h4-7,10,12,15H,3,8-9,11H2,1-2H3,(H,20,23).
What are the key properties of N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide?
N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide has a molecular weight of 395.91 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-(4-chlorophenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 110295336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).