2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid

C16H14ClN3O5S — CID 154453647

IUPAC2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2=NN(c3ncccc3Cl)C(C(=O)O)C2)cc1
InChIInChI=1S/C16H14ClN3O5S/c1-10-4-6-11(7-5-10)26(23,24)25-14-9-13(16(21)22)20(19-14)15-12(17)3-2-8-18-15/h2-8,13H,9H2,1H3,(H,21,22)
InChIKeyFCWBPONQKOCUGR-UHFFFAOYSA-N
MW395.82 g/mol
LogP2.43
Rot. Bonds4

About 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid

2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid (PubChem CID 154453647) has the molecular formula C16H14ClN3O5S and a molecular weight of 395.82 g/mol. Its IUPAC name is 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid
PubChem CID154453647
Molecular FormulaC16H14ClN3O5S
Molecular Weight395.82 g/mol
Exact Mass395.03
IUPAC Name2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC2=NN(c3ncccc3Cl)C(C(=O)O)C2)cc1
InChIInChI=1S/C16H14ClN3O5S/c1-10-4-6-11(7-5-10)26(23,24)25-14-9-13(16(21)22)20(19-14)15-12(17)3-2-8-18-15/h2-8,13H,9H2,1H3,(H,21,22)
InChIKeyFCWBPONQKOCUGR-UHFFFAOYSA-N
XLogP2.43
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid?
The IUPAC name of 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid (CID 154453647) is 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid?
The canonical SMILES for 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid is Cc1ccc(S(=O)(=O)OC2=NN(c3ncccc3Cl)C(C(=O)O)C2)cc1.
What is the InChIKey of 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid?
The InChIKey is FCWBPONQKOCUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5S/c1-10-4-6-11(7-5-10)26(23,24)25-14-9-13(16(21)22)20(19-14)15-12(17)3-2-8-18-15/h2-8,13H,9H2,1H3,(H,21,22).
What are the key properties of 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid?
2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid has a molecular weight of 395.82 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-pyridinyl)-5-(4-methylphenyl)sulfonyloxy-3,4-dihydropyrazole-3-carboxylic acid is sourced from PubChem (CID 154453647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).