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

C15H17N3O4S — CID 119032239

IUPAC4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide
SMILESCC1(NC(=O)c2nn(-c3ccccc3)cc2O)CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O4S/c1-15(7-8-23(21,22)10-15)16-14(20)13-12(19)9-18(17-13)11-5-3-2-4-6-11/h2-6,9,19H,7-8,10H2,1H3,(H,16,20)
InChIKeyADHLTYMEOUSJTG-UHFFFAOYSA-N
MW335.38 g/mol
LogP0.88
Rot. Bonds3

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

4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide (PubChem CID 119032239) has the molecular formula C15H17N3O4S and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide
PubChem CID119032239
Molecular FormulaC15H17N3O4S
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC Name4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide
SMILESCC1(NC(=O)c2nn(-c3ccccc3)cc2O)CCS(=O)(=O)C1
InChIInChI=1S/C15H17N3O4S/c1-15(7-8-23(21,22)10-15)16-14(20)13-12(19)9-18(17-13)11-5-3-2-4-6-11/h2-6,9,19H,7-8,10H2,1H3,(H,16,20)
InChIKeyADHLTYMEOUSJTG-UHFFFAOYSA-N
XLogP0.88
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide (CID 119032239) is 4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide is CC1(NC(=O)c2nn(-c3ccccc3)cc2O)CCS(=O)(=O)C1.
What is the InChIKey of 4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is ADHLTYMEOUSJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-15(7-8-23(21,22)10-15)16-14(20)13-12(19)9-18(17-13)11-5-3-2-4-6-11/h2-6,9,19H,7-8,10H2,1H3,(H,16,20).
What are the key properties of 4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide?
4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 335.38 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 119032239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).