3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide

C15H16ClN3O3S — CID 127319581

IUPAC3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(NC1CCCS(=O)(=O)C1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C15H16ClN3O3S/c16-11-5-3-10(4-6-11)13-8-14(19-18-13)15(20)17-12-2-1-7-23(21,22)9-12/h3-6,8,12H,1-2,7,9H2,(H,17,20)(H,18,19)
InChIKeyJRWXGXLBTBPSFV-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.04
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide (PubChem CID 127319581) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide
PubChem CID127319581
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide
SMILESO=C(NC1CCCS(=O)(=O)C1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C15H16ClN3O3S/c16-11-5-3-10(4-6-11)13-8-14(19-18-13)15(20)17-12-2-1-7-23(21,22)9-12/h3-6,8,12H,1-2,7,9H2,(H,17,20)(H,18,19)
InChIKeyJRWXGXLBTBPSFV-UHFFFAOYSA-N
XLogP2.04
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 119424765
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CID 19514437
N-(1,1-dioxothiolan-3-yl)-2-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-6-carboxamide
CID 110332453
3-(4-bromophenyl)-N-cyclopropyl-1H-pyrazole-5-carboxamide
CID 9247830
5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
CID 63917316
N-(1,1-dioxothiolan-3-yl)-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110332099
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-hydroxy-3,4-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135855466
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030226
5-amino-N-(1,1-dioxothian-3-yl)-2-fluorobenzamide
CID 63924068
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
3-amino-N-(1,1-dioxothian-3-yl)-1H-1,2,4-triazole-5-carboxamide
CID 63923924
N-[(3S)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)-1H-pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide (CID 127319581) is 3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide is O=C(NC1CCCS(=O)(=O)C1)c1cc(-c2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is JRWXGXLBTBPSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c16-11-5-3-10(4-6-11)13-8-14(19-18-13)15(20)17-12-2-1-7-23(21,22)9-12/h3-6,8,12H,1-2,7,9H2,(H,17,20)(H,18,19).
What are the key properties of 3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 353.83 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(1,1-dioxothian-3-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127319581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).