1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide

C15H16N4O4S — CID 2765020

IUPAC1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide
SMILESO=C(NC(=O)c1cnn(C2CCS(=O)(=O)C2)c1)Nc1ccccc1
InChIInChI=1S/C15H16N4O4S/c20-14(18-15(21)17-12-4-2-1-3-5-12)11-8-16-19(9-11)13-6-7-24(22,23)10-13/h1-5,8-9,13H,6-7,10H2,(H2,17,18,20,21)
InChIKeyNLQRSTGECHGKOE-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.20
Rot. Bonds3

About 1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide (PubChem CID 2765020) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide
PubChem CID2765020
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide
SMILESO=C(NC(=O)c1cnn(C2CCS(=O)(=O)C2)c1)Nc1ccccc1
InChIInChI=1S/C15H16N4O4S/c20-14(18-15(21)17-12-4-2-1-3-5-12)11-8-16-19(9-11)13-6-7-24(22,23)10-13/h1-5,8-9,13H,6-7,10H2,(H2,17,18,20,21)
InChIKeyNLQRSTGECHGKOE-UHFFFAOYSA-N
XLogP1.20
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxylic acid
CID 24689706
1-(1,1-dioxothiolan-3-yl)-5-methyl-N-phenylpyrazole-3-carboxamide
CID 110390785
[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 94817945
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
3-[4-(4-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 79784925
1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine
CID 96540875
2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline
CID 63338604
3-[4-(2-iodophenyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 79787504
[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methoxyphenyl)methanone
CID 94812859
N-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-2-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 146076551
1-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]pyrazole-4-carboxamide
CID 94006503
1-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]pyrazole-4-carboxamide
CID 27710840

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide (CID 2765020) is 1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide is O=C(NC(=O)c1cnn(C2CCS(=O)(=O)C2)c1)Nc1ccccc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide?
The InChIKey is NLQRSTGECHGKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c20-14(18-15(21)17-12-4-2-1-3-5-12)11-8-16-19(9-11)13-6-7-24(22,23)10-13/h1-5,8-9,13H,6-7,10H2,(H2,17,18,20,21).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide has a molecular weight of 348.38 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-(phenylcarbamoyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2765020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).