N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide

C17H20N4O4S — CID 110383720

IUPACN-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2cnn(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C17H20N4O4S/c1-11-16(9-18-21(11)15-6-7-26(24,25)10-15)17(23)20-14-5-3-4-13(8-14)19-12(2)22/h3-5,8-9,15H,6-7,10H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyYQZKAYIKWHIUAH-UHFFFAOYSA-N
MW376.44 g/mol
LogP1.76
Rot. Bonds4

About N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide

N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide (PubChem CID 110383720) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
PubChem CID110383720
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2cnn(C3CCS(=O)(=O)C3)c2C)c1
InChIInChI=1S/C17H20N4O4S/c1-11-16(9-18-21(11)15-6-7-26(24,25)10-15)17(23)20-14-5-3-4-13(8-14)19-12(2)22/h3-5,8-9,15H,6-7,10H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyYQZKAYIKWHIUAH-UHFFFAOYSA-N
XLogP1.76
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383689
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
CID 110383680
N-(2,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383673
N-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383674
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carboxamide
CID 50753733
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
CID 97311808
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 94237847
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
6-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-N-(3-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 25498319
N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide
CID 9185858

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide (CID 110383720) is N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide is CC(=O)Nc1cccc(NC(=O)c2cnn(C3CCS(=O)(=O)C3)c2C)c1.
What is the InChIKey of N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
The InChIKey is YQZKAYIKWHIUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-11-16(9-18-21(11)15-6-7-26(24,25)10-15)17(23)20-14-5-3-4-13(8-14)19-12(2)22/h3-5,8-9,15H,6-7,10H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide?
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 110383720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).