1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid

C13H13N3O4 — CID 105421492

IUPAC1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(C)c1-n1nc(C(=O)O)cc1C
InChIInChI=1S/C13H13N3O4/c1-7-4-5-11(16(19)20)9(3)12(7)15-8(2)6-10(14-15)13(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyZXOLFDGTSMTOOY-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.40
Rot. Bonds3

About 1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid

1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 105421492) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID105421492
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1ccc([N+](=O)[O-])c(C)c1-n1nc(C(=O)O)cc1C
InChIInChI=1S/C13H13N3O4/c1-7-4-5-11(16(19)20)9(3)12(7)15-8(2)6-10(14-15)13(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyZXOLFDGTSMTOOY-UHFFFAOYSA-N
XLogP2.40
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid
CID 62098951
5-methyl-1-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxylic acid
CID 107645273
1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361785
sodium 2-carboxy-3-methyl-4-nitrophenolate
CID 57376467
1-(4-bromo-3,5-dimethylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 107575693
4-(chloromethyl)-1-(2,6-dimethyl-3-nitrophenyl)triazole
CID 55067192
1-amino-5-methylpyrazole-3-carboxylic acid
CID 22099274
1-(2,4-dibromophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421500
1-(2-bromo-4-methylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82094448
1-(5-chloro-2,1,3-benzothiadiazol-4-yl)-5-methylpyrazole-3-carboxylic acid
CID 105421523
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
2,6-dimethyl-3-nitrobenzamide
CID 118992531

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid (CID 105421492) is 1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid is Cc1ccc([N+](=O)[O-])c(C)c1-n1nc(C(=O)O)cc1C.
What is the InChIKey of 1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is ZXOLFDGTSMTOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-7-4-5-11(16(19)20)9(3)12(7)15-8(2)6-10(14-15)13(17)18/h4-6H,1-3H3,(H,17,18).
What are the key properties of 1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid?
1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-3-nitrophenyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 105421492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).