3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide

C12H14N4O4S — CID 43398044

IUPAC3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H14N4O4S/c1-7-4-5-10(16(17)18)6-11(7)15-21(19,20)12-8(2)13-14-9(12)3/h4-6,15H,1-3H3,(H,13,14)
InChIKeyLSSRXOIDNNMCFC-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.04
Rot. Bonds4

About 3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide

3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide (PubChem CID 43398044) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide
PubChem CID43398044
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C12H14N4O4S/c1-7-4-5-10(16(17)18)6-11(7)15-21(19,20)12-8(2)13-14-9(12)3/h4-6,15H,1-3H3,(H,13,14)
InChIKeyLSSRXOIDNNMCFC-UHFFFAOYSA-N
XLogP2.04
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.04
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

N-(2-fluoro-5-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43396054
N-(4-bromo-2-nitrophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 61274832
N,3,5-trimethyl-N-(4-nitrophenyl)-1H-pyrazole-4-sulfonamide
CID 43348964
4-fluoro-3-methyl-N-(2-methyl-5-nitrophenyl)benzenesulfonamide
CID 98674097
N-(2-methyl-5-nitrophenyl)-4-propan-2-ylbenzenesulfonamide
CID 7938611
1-ethyl-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-sulfonamide
CID 22774154
N-(5-fluoro-2-methylphenyl)-4-nitrobenzenesulfonamide
CID 7514342
N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-(2-methyl-5-nitrophenyl)thiophene-2-sulfonamide
CID 971680
2-chloro-N-(2-methyl-5-nitrophenyl)pyridine-4-sulfonamide
CID 61051309
N-(2-methyl-5-nitrophenyl)quinoline-8-sulfonamide
CID 4307070
N-(4-bromo-2-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 2683527

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide (CID 43398044) is 3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide is Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1c(C)n[nH]c1C.
What is the InChIKey of 3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide?
The InChIKey is LSSRXOIDNNMCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-7-4-5-10(16(17)18)6-11(7)15-21(19,20)12-8(2)13-14-9(12)3/h4-6,15H,1-3H3,(H,13,14).
What are the key properties of 3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide?
3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide has a molecular weight of 310.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(2-methyl-5-nitrophenyl)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 43398044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).