[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate

C23H17N3O6S — CID 4578207

IUPAC[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccccc2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17N3O6S/c1-16-21(33(30,31)20-14-12-19(13-15-20)26(28)29)22(25(24-16)18-10-6-3-7-11-18)32-23(27)17-8-4-2-5-9-17/h2-15H,1H3
InChIKeyFCLLGTUEEJVPHJ-UHFFFAOYSA-N
MW463.47 g/mol
LogP4.14
Rot. Bonds6

About [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate

[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate (PubChem CID 4578207) has the molecular formula C23H17N3O6S and a molecular weight of 463.47 g/mol. Its IUPAC name is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
PubChem CID4578207
Molecular FormulaC23H17N3O6S
Molecular Weight463.47 g/mol
Exact Mass463.08
IUPAC Name[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate
SMILESCc1nn(-c2ccccc2)c(OC(=O)c2ccccc2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17N3O6S/c1-16-21(33(30,31)20-14-12-19(13-15-20)26(28)29)22(25(24-16)18-10-6-3-7-11-18)32-23(27)17-8-4-2-5-9-17/h2-15H,1H3
InChIKeyFCLLGTUEEJVPHJ-UHFFFAOYSA-N
XLogP4.14
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate?
The IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate (CID 4578207) is [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate.
What is the SMILES notation for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate?
The canonical SMILES for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate is Cc1nn(-c2ccccc2)c(OC(=O)c2ccccc2)c1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate?
The InChIKey is FCLLGTUEEJVPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O6S/c1-16-21(33(30,31)20-14-12-19(13-15-20)26(28)29)22(25(24-16)18-10-6-3-7-11-18)32-23(27)17-8-4-2-5-9-17/h2-15H,1H3.
What are the key properties of [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate?
[3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate has a molecular weight of 463.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-nitrophenyl)sulfonyl-1-phenylpyrazol-5-yl] benzoate is sourced from PubChem (CID 4578207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).