2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide

C11H12N4O4S — CID 175749220

IUPAC2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide
SMILESCc1cnn(-c2c([N+](=O)[O-])ccc(S(N)(=O)=O)c2C)c1
InChIInChI=1S/C11H12N4O4S/c1-7-5-13-14(6-7)11-8(2)10(20(12,18)19)4-3-9(11)15(16)17/h3-6H,1-2H3,(H2,12,18,19)
InChIKeyPCBIERRFQHDHHB-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.04
Rot. Bonds3

About 2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide

2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide (PubChem CID 175749220) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide
PubChem CID175749220
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide
SMILESCc1cnn(-c2c([N+](=O)[O-])ccc(S(N)(=O)=O)c2C)c1
InChIInChI=1S/C11H12N4O4S/c1-7-5-13-14(6-7)11-8(2)10(20(12,18)19)4-3-9(11)15(16)17/h3-6H,1-2H3,(H2,12,18,19)
InChIKeyPCBIERRFQHDHHB-UHFFFAOYSA-N
XLogP1.04
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.04
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

3-fluoro-2-methyl-4-nitrobenzenesulfonamide
CID 135743403
3-methyl-2,4-dinitrobenzenesulfonamide
CID 87787870
[5-(4-methylpyrazol-1-yl)-2-nitrophenyl]methanol
CID 114057810
2,4-dimethyl-3-nitrobenzenesulfonamide
CID 118990328
5-methyl-3-nitropyridine-2-sulfonamide
CID 19378728
2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 63839177
5-nitroisoquinoline-8-sulfonamide
CID 103142769
3-(4-methylpyrazol-1-yl)-5-nitroaniline
CID 80853172
2-methyl-3,5-dinitrobenzenesulfonamide
CID 4554776
5-methyl-1-(4-methylsulfonylphenyl)-4-nitropyrazole
CID 69093432
2-methylsulfonyl-3-nitrobenzenesulfonamide
CID 142790539
5-chloro-2-methyl-3-nitrobenzenesulfonamide
CID 63839847

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide (CID 175749220) is 2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide is Cc1cnn(-c2c([N+](=O)[O-])ccc(S(N)(=O)=O)c2C)c1.
What is the InChIKey of 2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide?
The InChIKey is PCBIERRFQHDHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-7-5-13-14(6-7)11-8(2)10(20(12,18)19)4-3-9(11)15(16)17/h3-6H,1-2H3,(H2,12,18,19).
What are the key properties of 2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide?
2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide has a molecular weight of 296.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylpyrazol-1-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 175749220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).