5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide

C11H12N4O4S — CID 62505948

IUPAC5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O4S/c1-8-11(7-12-14-8)20(18,19)13-6-9-3-2-4-10(5-9)15(16)17/h2-5,7,13H,6H2,1H3,(H,12,14)
InChIKeyCPRDMDFJVMXPLD-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.10
Rot. Bonds5

About 5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide

5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide (PubChem CID 62505948) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide
PubChem CID62505948
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide
SMILESCc1[nH]ncc1S(=O)(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O4S/c1-8-11(7-12-14-8)20(18,19)13-6-9-3-2-4-10(5-9)15(16)17/h2-5,7,13H,6H2,1H3,(H,12,14)
InChIKeyCPRDMDFJVMXPLD-UHFFFAOYSA-N
XLogP1.10
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]methyl]benzoic acid
CID 60911333
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
2-methoxy-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 86854873
N-[(3-nitrophenyl)methylsulfamoyl]ethanamine
CID 59372566
N-(2-cyano-4-nitrophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 61275984
5-bromo-4-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-sulfonamide
CID 79923088
N-[(3-aminophenyl)methyl]-3-nitrobenzenesulfonamide
CID 43593516
4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole
CID 97181581
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
2-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]-4-nitrobenzenesulfonamide
CID 55915160
5-methyl-N-[(3-nitrophenyl)methyl]pyridin-3-amine
CID 75386276
5-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 103710703

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide?
The IUPAC name of 5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide (CID 62505948) is 5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide is Cc1[nH]ncc1S(=O)(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide?
The InChIKey is CPRDMDFJVMXPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-8-11(7-12-14-8)20(18,19)13-6-9-3-2-4-10(5-9)15(16)17/h2-5,7,13H,6H2,1H3,(H,12,14).
What are the key properties of 5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide?
5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide has a molecular weight of 296.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(3-nitrophenyl)methyl]-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 62505948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).