3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide

C8H14N4O4S — CID 107889722

IUPAC3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide
SMILESCCCC(C)n1cc(S(N)(=O)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C8H14N4O4S/c1-3-4-6(2)11-5-7(17(9,15)16)8(10-11)12(13)14/h5-6H,3-4H2,1-2H3,(H2,9,15,16)
InChIKeyKAWKURNDNDJHJX-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.80
Rot. Bonds5

About 3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide

3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide (PubChem CID 107889722) has the molecular formula C8H14N4O4S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide
PubChem CID107889722
Molecular FormulaC8H14N4O4S
Molecular Weight262.29 g/mol
Exact Mass262.07
IUPAC Name3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide
SMILESCCCC(C)n1cc(S(N)(=O)=O)c([N+](=O)[O-])n1
InChIInChI=1S/C8H14N4O4S/c1-3-4-6(2)11-5-7(17(9,15)16)8(10-11)12(13)14/h5-6H,3-4H2,1-2H3,(H2,9,15,16)
InChIKeyKAWKURNDNDJHJX-UHFFFAOYSA-N
XLogP0.80
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.80
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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Related Compounds

1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide
CID 115371473
3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 115371455
1-pentan-2-ylpyrazole-4-sulfonamide
CID 107889714
3-nitro-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-sulfonamide
CID 115371552
1-(3,5-dimethylcyclohexyl)-3-nitropyrazole-4-sulfonamide
CID 115371492
1-(cyclobutylmethyl)-3-nitropyrazole-4-sulfonamide
CID 115371508
2,4-dioxo-1-pentan-2-ylpyrimidine-5-sulfonamide
CID 107889709
1-[1-(carbamoylamino)-1-oxopropan-2-yl]-3-nitropyrazole-4-sulfonyl chloride
CID 82914445
3,4-dinitro-1-propan-2-ylpyrazole
CID 86207912
1-[(3,5-difluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 105411660
1-hexan-3-yl-3-nitropyrazole-4-carboxamide
CID 54457438
3-nitro-1-[1-oxo-1-(propan-2-ylamino)propan-2-yl]pyrazole-4-sulfonyl chloride
CID 82914677

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide?
The IUPAC name of 3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide (CID 107889722) is 3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide.
What is the SMILES notation for 3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide?
The canonical SMILES for 3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide is CCCC(C)n1cc(S(N)(=O)=O)c([N+](=O)[O-])n1.
What is the InChIKey of 3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide?
The InChIKey is KAWKURNDNDJHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O4S/c1-3-4-6(2)11-5-7(17(9,15)16)8(10-11)12(13)14/h5-6H,3-4H2,1-2H3,(H2,9,15,16).
What are the key properties of 3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide?
3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide has a molecular weight of 262.29 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-pentan-2-ylpyrazole-4-sulfonamide is sourced from PubChem (CID 107889722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).