1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide

C8H12N4O4S — CID 115371508

IUPAC1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide
SMILESNS(=O)(=O)c1cn(CC2CCC2)nc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4S/c9-17(15,16)7-5-11(4-6-2-1-3-6)10-8(7)12(13)14/h5-6H,1-4H2,(H2,9,15,16)
InChIKeyWPGRWTMPLPDNSJ-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.24
Rot. Bonds4

About 1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide

1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide (PubChem CID 115371508) has the molecular formula C8H12N4O4S and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide
PubChem CID115371508
Molecular FormulaC8H12N4O4S
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Name1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide
SMILESNS(=O)(=O)c1cn(CC2CCC2)nc1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O4S/c9-17(15,16)7-5-11(4-6-2-1-3-6)10-8(7)12(13)14/h5-6H,1-4H2,(H2,9,15,16)
InChIKeyWPGRWTMPLPDNSJ-UHFFFAOYSA-N
XLogP0.24
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.24
H-Bond Donors ≤ 51
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 1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide?
The IUPAC name of 1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide (CID 115371508) is 1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide.
What is the SMILES notation for 1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide?
The canonical SMILES for 1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide is NS(=O)(=O)c1cn(CC2CCC2)nc1[N+](=O)[O-].
What is the InChIKey of 1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide?
The InChIKey is WPGRWTMPLPDNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4S/c9-17(15,16)7-5-11(4-6-2-1-3-6)10-8(7)12(13)14/h5-6H,1-4H2,(H2,9,15,16).
What are the key properties of 1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide?
1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide has a molecular weight of 260.27 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide is sourced from PubChem (CID 115371508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).