1-(3-nitrophenyl)sulfonylpyrazol-3-amine

C9H8N4O4S — CID 110868070

IUPAC1-(3-nitrophenyl)sulfonylpyrazol-3-amine
SMILESNc1ccn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C9H8N4O4S/c10-9-4-5-12(11-9)18(16,17)8-3-1-2-7(6-8)13(14)15/h1-6H,(H2,10,11)
InChIKeyUMCSCQJMGHIFLI-UHFFFAOYSA-N
MW268.25 g/mol
LogP0.61
Rot. Bonds3

About 1-(3-nitrophenyl)sulfonylpyrazol-3-amine

1-(3-nitrophenyl)sulfonylpyrazol-3-amine (PubChem CID 110868070) has the molecular formula C9H8N4O4S and a molecular weight of 268.25 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonylpyrazol-3-amine.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonylpyrazol-3-amine
PubChem CID110868070
Molecular FormulaC9H8N4O4S
Molecular Weight268.25 g/mol
Exact Mass268.03
IUPAC Name1-(3-nitrophenyl)sulfonylpyrazol-3-amine
SMILESNc1ccn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C9H8N4O4S/c10-9-4-5-12(11-9)18(16,17)8-3-1-2-7(6-8)13(14)15/h1-6H,(H2,10,11)
InChIKeyUMCSCQJMGHIFLI-UHFFFAOYSA-N
XLogP0.61
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-bromo-1-(3-nitrophenyl)sulfonylpyrazole
CID 2170525
silver 3-nitrobenzenesulfonate
CID 139842266
3-nitrobenzenesulfonic acid
CID 7387
8-(3-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61235725
1-(4-methoxyphenyl)sulfonylpyrazol-3-amine
CID 110867998
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
(3-nitrophenyl)sulfonyloxy 3-nitrobenzenesulfonate
CID 14245606
azane;3-nitrobenzenesulfonic acid
CID 158094440
1,2-dimethyl-3-(3-nitrophenyl)sulfonylimidazol-1-ium
CID 101181308
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)sulfonylpyrazol-3-amine?
The IUPAC name of 1-(3-nitrophenyl)sulfonylpyrazol-3-amine (CID 110868070) is 1-(3-nitrophenyl)sulfonylpyrazol-3-amine.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonylpyrazol-3-amine?
The canonical SMILES for 1-(3-nitrophenyl)sulfonylpyrazol-3-amine is Nc1ccn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonylpyrazol-3-amine?
The InChIKey is UMCSCQJMGHIFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4S/c10-9-4-5-12(11-9)18(16,17)8-3-1-2-7(6-8)13(14)15/h1-6H,(H2,10,11).
What are the key properties of 1-(3-nitrophenyl)sulfonylpyrazol-3-amine?
1-(3-nitrophenyl)sulfonylpyrazol-3-amine has a molecular weight of 268.25 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonylpyrazol-3-amine is sourced from PubChem (CID 110868070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).