1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide

C17H21N3O3S — CID 110383681

IUPAC1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide
SMILESCCN(C(=O)c1cnn(C2CCS(=O)(=O)C2)c1C)c1ccccc1
InChIInChI=1S/C17H21N3O3S/c1-3-19(14-7-5-4-6-8-14)17(21)16-11-18-20(13(16)2)15-9-10-24(22,23)12-15/h4-8,11,15H,3,9-10,12H2,1-2H3
InChIKeyYSODIYHOFXMWIG-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.22
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide (PubChem CID 110383681) 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-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide
PubChem CID110383681
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide
SMILESCCN(C(=O)c1cnn(C2CCS(=O)(=O)C2)c1C)c1ccccc1
InChIInChI=1S/C17H21N3O3S/c1-3-19(14-7-5-4-6-8-14)17(21)16-11-18-20(13(16)2)15-9-10-24(22,23)12-15/h4-8,11,15H,3,9-10,12H2,1-2H3
InChIKeyYSODIYHOFXMWIG-UHFFFAOYSA-N
XLogP2.22
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-[2-(N-ethylanilino)-2-oxoethyl]-methylazanium
CID 8994836
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)-N-(4-ethylphenyl)-5-methylpyrazole-4-carboxamide
CID 110383680
N-[3-(dimethylamino)propyl]-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383613
1-[4-[1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 110383617
N-cyclopentyl-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 75357656
N-(3-acetamidophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383720
1-(1,1-dioxothiolan-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-methylpyrazole-4-carboxamide
CID 110383643
6-[(1,1-dioxothiolan-3-yl)amino]-N-ethyl-N-phenylpyridazine-3-carboxamide
CID 109122781
1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid
CID 43094999
N-(4-tert-butylphenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-4-carboxamide
CID 110383689

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide (CID 110383681) is 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide is CCN(C(=O)c1cnn(C2CCS(=O)(=O)C2)c1C)c1ccccc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide?
The InChIKey is YSODIYHOFXMWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-3-19(14-7-5-4-6-8-14)17(21)16-11-18-20(13(16)2)15-9-10-24(22,23)12-15/h4-8,11,15H,3,9-10,12H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-ethyl-5-methyl-N-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 110383681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).