3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid

C12H11N3O4 — CID 112649664

IUPAC3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCc1cc(-n2cc(C(=O)O)c(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O4/c1-7-3-9(5-10(4-7)15(18)19)14-6-11(12(16)17)8(2)13-14/h3-6H,1-2H3,(H,16,17)
InChIKeyUMQHDLWTEAEYIM-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.10
Rot. Bonds3

About 3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid

3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid (PubChem CID 112649664) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid
PubChem CID112649664
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid
SMILESCc1cc(-n2cc(C(=O)O)c(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O4/c1-7-3-9(5-10(4-7)15(18)19)14-6-11(12(16)17)8(2)13-14/h3-6H,1-2H3,(H,16,17)
InChIKeyUMQHDLWTEAEYIM-UHFFFAOYSA-N
XLogP2.10
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.10
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

3-methyl-1-(3-nitrophenyl)pyrazole-4-carboxylic acid
CID 43324378
1-[3-methyl-1-(3-nitrophenyl)pyrazol-4-yl]ethanone
CID 135042738
1-(3-bromo-5-nitro-2-pyridinyl)-3-methylpyrazole-4-carboxylic acid
CID 79523815
3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylic acid
CID 122456720
2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 115981142
2,2-dimethyl-1-(3-methyl-5-nitrophenyl)piperazine
CID 112649510
3-(difluoromethyl)-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
CID 132586110
methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 112649676
1-(3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691184
4-methyl-2-(4-nitropyrazol-1-yl)benzoic acid
CID 55107284
2,3-dimethyl-7-nitroquinoxaline-5-carboxylic acid
CID 46707913
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107186596

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid (CID 112649664) is 3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid is Cc1cc(-n2cc(C(=O)O)c(C)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid?
The InChIKey is UMQHDLWTEAEYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7-3-9(5-10(4-7)15(18)19)14-6-11(12(16)17)8(2)13-14/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid?
3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid has a molecular weight of 261.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyl-5-nitrophenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 112649664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).