4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole

C12H13N3O4S — CID 90135634

IUPAC4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C12H13N3O4S/c1-9(2)14-8-12(7-13-14)20(18,19)11-5-3-10(4-6-11)15(16)17/h3-9H,1-2H3
InChIKeyFZSVZVFQCFHDGL-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.20
Rot. Bonds4

About 4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole

4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole (PubChem CID 90135634) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole
PubChem CID90135634
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole
SMILESCC(C)n1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C12H13N3O4S/c1-9(2)14-8-12(7-13-14)20(18,19)11-5-3-10(4-6-11)15(16)17/h3-9H,1-2H3
InChIKeyFZSVZVFQCFHDGL-UHFFFAOYSA-N
XLogP2.20
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole?
The IUPAC name of 4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole (CID 90135634) is 4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole?
The canonical SMILES for 4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole is CC(C)n1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole?
The InChIKey is FZSVZVFQCFHDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-9(2)14-8-12(7-13-14)20(18,19)11-5-3-10(4-6-11)15(16)17/h3-9H,1-2H3.
What are the key properties of 4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole?
4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole has a molecular weight of 295.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)sulfonyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 90135634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).