4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine

C16H14N4O4S — CID 1256380

IUPAC4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine
SMILESCc1ccc(-c2cn(S(=O)(=O)c3cccc([N+](=O)[O-])c3)nc2N)cc1
InChIInChI=1S/C16H14N4O4S/c1-11-5-7-12(8-6-11)15-10-19(18-16(15)17)25(23,24)14-4-2-3-13(9-14)20(21)22/h2-10H,1H3,(H2,17,18)
InChIKeyWKBGLKXXAOQOFG-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.59
Rot. Bonds4

About 4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine

4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine (PubChem CID 1256380) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine.

Molecular Properties

Compound Name4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine
PubChem CID1256380
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine
SMILESCc1ccc(-c2cn(S(=O)(=O)c3cccc([N+](=O)[O-])c3)nc2N)cc1
InChIInChI=1S/C16H14N4O4S/c1-11-5-7-12(8-6-11)15-10-19(18-16(15)17)25(23,24)14-4-2-3-13(9-14)20(21)22/h2-10H,1H3,(H2,17,18)
InChIKeyWKBGLKXXAOQOFG-UHFFFAOYSA-N
XLogP2.59
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine?
The IUPAC name of 4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine (CID 1256380) is 4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine.
What is the SMILES notation for 4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine?
The canonical SMILES for 4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine is Cc1ccc(-c2cn(S(=O)(=O)c3cccc([N+](=O)[O-])c3)nc2N)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine?
The InChIKey is WKBGLKXXAOQOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-11-5-7-12(8-6-11)15-10-19(18-16(15)17)25(23,24)14-4-2-3-13(9-14)20(21)22/h2-10H,1H3,(H2,17,18).
What are the key properties of 4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine?
4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine has a molecular weight of 358.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1-(3-nitrophenyl)sulfonylpyrazol-3-amine is sourced from PubChem (CID 1256380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).