4-(4-nitrophenyl)sulfonyl-1-propylpyrazole

C12H13N3O4S — CID 90136575

IUPAC4-(4-nitrophenyl)sulfonyl-1-propylpyrazole
SMILESCCCn1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C12H13N3O4S/c1-2-7-14-9-12(8-13-14)20(18,19)11-5-3-10(4-6-11)15(16)17/h3-6,8-9H,2,7H2,1H3
InChIKeyBGFKPEZWXHQGDQ-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.03
Rot. Bonds5

About 4-(4-nitrophenyl)sulfonyl-1-propylpyrazole

4-(4-nitrophenyl)sulfonyl-1-propylpyrazole (PubChem CID 90136575) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfonyl-1-propylpyrazole.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfonyl-1-propylpyrazole
PubChem CID90136575
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name4-(4-nitrophenyl)sulfonyl-1-propylpyrazole
SMILESCCCn1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C12H13N3O4S/c1-2-7-14-9-12(8-13-14)20(18,19)11-5-3-10(4-6-11)15(16)17/h3-6,8-9H,2,7H2,1H3
InChIKeyBGFKPEZWXHQGDQ-UHFFFAOYSA-N
XLogP2.03
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.03
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'}

Analyze 4-(4-nitrophenyl)sulfonyl-1-propylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)sulfonyl-1-propylpyrazole?
The IUPAC name of 4-(4-nitrophenyl)sulfonyl-1-propylpyrazole (CID 90136575) is 4-(4-nitrophenyl)sulfonyl-1-propylpyrazole.
What is the SMILES notation for 4-(4-nitrophenyl)sulfonyl-1-propylpyrazole?
The canonical SMILES for 4-(4-nitrophenyl)sulfonyl-1-propylpyrazole is CCCn1cc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 4-(4-nitrophenyl)sulfonyl-1-propylpyrazole?
The InChIKey is BGFKPEZWXHQGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-2-7-14-9-12(8-13-14)20(18,19)11-5-3-10(4-6-11)15(16)17/h3-6,8-9H,2,7H2,1H3.
What are the key properties of 4-(4-nitrophenyl)sulfonyl-1-propylpyrazole?
4-(4-nitrophenyl)sulfonyl-1-propylpyrazole has a molecular weight of 295.32 g/mol, XLogP of 2.03, 5 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-propylpyrazole is sourced from PubChem (CID 90136575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).