[3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate

C16H14ClN4O4S- — CID 175250541

IUPAC[3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(CS(=O)[O-])c(-n2cccn2)c1Cl
InChIInChI=1S/C16H15ClN4O4S/c1-9-12(16(23)20(2)19-9)15(22)11-5-4-10(8-26(24)25)14(13(11)17)21-7-3-6-18-21/h3-7,19H,8H2,1-2H3,(H,24,25)/p-1
InChIKeyVWDSQDBHLBBNSL-UHFFFAOYSA-M
MW393.83 g/mol
LogP1.47
Rot. Bonds5

About [3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate

[3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate (PubChem CID 175250541) has the molecular formula C16H14ClN4O4S- and a molecular weight of 393.83 g/mol. Its IUPAC name is [3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate.

Molecular Properties

Compound Name[3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate
PubChem CID175250541
Molecular FormulaC16H14ClN4O4S-
Molecular Weight393.83 g/mol
Exact Mass393.04
IUPAC Name[3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc(CS(=O)[O-])c(-n2cccn2)c1Cl
InChIInChI=1S/C16H15ClN4O4S/c1-9-12(16(23)20(2)19-9)15(22)11-5-4-10(8-26(24)25)14(13(11)17)21-7-3-6-18-21/h3-7,19H,8H2,1-2H3,(H,24,25)/p-1
InChIKeyVWDSQDBHLBBNSL-UHFFFAOYSA-M
XLogP1.47
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate?
The IUPAC name of [3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate (CID 175250541) is [3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate.
What is the SMILES notation for [3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate?
The canonical SMILES for [3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc(CS(=O)[O-])c(-n2cccn2)c1Cl.
What is the InChIKey of [3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate?
The InChIKey is VWDSQDBHLBBNSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15ClN4O4S/c1-9-12(16(23)20(2)19-9)15(22)11-5-4-10(8-26(24)25)14(13(11)17)21-7-3-6-18-21/h3-7,19H,8H2,1-2H3,(H,24,25)/p-1.
What are the key properties of [3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate?
[3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate has a molecular weight of 393.83 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-pyrazol-1-ylphenyl]methanesulfinate is sourced from PubChem (CID 175250541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).