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

C17H21N3O3S — CID 110383680

IUPAC1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
SMILESCCc1ccc(NC(=O)c2cnn(C3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C17H21N3O3S/c1-3-13-4-6-14(7-5-13)19-17(21)16-10-18-20(12(16)2)15-8-9-24(22,23)11-15/h4-7,10,15H,3,8-9,11H2,1-2H3,(H,19,21)
InChIKeyKSOIHAVYDFPXIA-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.37
Rot. Bonds4

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

1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 110383680) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
PubChem CID110383680
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
SMILESCCc1ccc(NC(=O)c2cnn(C3CCS(=O)(=O)C3)c2C)cc1
InChIInChI=1S/C17H21N3O3S/c1-3-13-4-6-14(7-5-13)19-17(21)16-10-18-20(12(16)2)15-8-9-24(22,23)11-15/h4-7,10,15H,3,8-9,11H2,1-2H3,(H,19,21)
InChIKeyKSOIHAVYDFPXIA-UHFFFAOYSA-N
XLogP2.37
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383689
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383720
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-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
1-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methoxyethyl)-5-methylpyrazole-4-carboxamide
CID 94237847
N-(cyclobutylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazole-4-carboxamide
CID 97311808
N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383613
1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide
CID 110383681
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-4-carboxamide
CID 94237851
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
6-[(1,1-dioxothiolan-3-yl)amino]-N-(4-ethylphenyl)pyridine-3-carboxamide
CID 109159281

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide (CID 110383680) is 1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide is CCc1ccc(NC(=O)c2cnn(C3CCS(=O)(=O)C3)c2C)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is KSOIHAVYDFPXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-13-4-6-14(7-5-13)19-17(21)16-10-18-20(12(16)2)15-8-9-24(22,23)11-15/h4-7,10,15H,3,8-9,11H2,1-2H3,(H,19,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 110383680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).