3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide

C6H11N5O4S — CID 114996232

IUPAC3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H11N5O4S/c7-16(14,15)3-1-2-8-5-4-9-10-6(5)11(12)13/h4,8H,1-3H2,(H,9,10)(H2,7,14,15)
InChIKeyPOWPBCCFLKKNDF-UHFFFAOYSA-N
MW249.25 g/mol
LogP-0.59
Rot. Bonds6

About 3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide

3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide (PubChem CID 114996232) has the molecular formula C6H11N5O4S and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide
PubChem CID114996232
Molecular FormulaC6H11N5O4S
Molecular Weight249.25 g/mol
Exact Mass249.05
IUPAC Name3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNc1cn[nH]c1[N+](=O)[O-]
InChIInChI=1S/C6H11N5O4S/c7-16(14,15)3-1-2-8-5-4-9-10-6(5)11(12)13/h4,8H,1-3H2,(H,9,10)(H2,7,14,15)
InChIKeyPOWPBCCFLKKNDF-UHFFFAOYSA-N
XLogP-0.59
TPSA144.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N',N'-dimethyl-N-(5-nitro-1H-pyrazol-4-yl)propane-1,3-diamine
CID 114988005
N-cyclopropyl-N'-(5-nitro-1H-pyrazol-4-yl)ethane-1,2-diamine
CID 115001791
3-[2-nitro-3-(propylamino)anilino]propane-1-sulfonamide
CID 80793350
5-nitro-N-(2-piperidin-1-ylethyl)-1H-pyrazol-4-amine
CID 54967766
3-(2,4-dinitroanilino)propane-1-sulfonamide
CID 61063868
5-nitro-N-[2-(oxolan-2-yl)ethyl]-1H-pyrazol-4-amine
CID 114988277
N-methyl-2-[(5-nitro-1H-pyrazol-4-yl)amino]acetamide
CID 82238086
4-nitro-3-(3-sulfamoylpropylamino)benzoic acid
CID 82783956
4-nitro-3-(3-sulfamoylpropylamino)benzamide
CID 82995123
3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383
N-[(4-methoxyphenyl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 114989818
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 82238110

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide?
The IUPAC name of 3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide (CID 114996232) is 3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide?
The canonical SMILES for 3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide is NS(=O)(=O)CCCNc1cn[nH]c1[N+](=O)[O-].
What is the InChIKey of 3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide?
The InChIKey is POWPBCCFLKKNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5O4S/c7-16(14,15)3-1-2-8-5-4-9-10-6(5)11(12)13/h4,8H,1-3H2,(H,9,10)(H2,7,14,15).
What are the key properties of 3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide?
3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide has a molecular weight of 249.25 g/mol, XLogP of -0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-1H-pyrazol-4-yl)amino]propane-1-sulfonamide is sourced from PubChem (CID 114996232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).