4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid

C14H14N2O3 — CID 82132480

IUPAC4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid
SMILESCc1cc(C)c(-n2cc(C=O)c(C(=O)O)n2)c(C)c1
InChIInChI=1S/C14H14N2O3/c1-8-4-9(2)13(10(3)5-8)16-6-11(7-17)12(15-16)14(18)19/h4-7H,1-3H3,(H,18,19)
InChIKeyWYVLQPVFQCRWDI-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.31
Rot. Bonds3

About 4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid

4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid (PubChem CID 82132480) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid
PubChem CID82132480
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid
SMILESCc1cc(C)c(-n2cc(C=O)c(C(=O)O)n2)c(C)c1
InChIInChI=1S/C14H14N2O3/c1-8-4-9(2)13(10(3)5-8)16-6-11(7-17)12(15-16)14(18)19/h4-7H,1-3H3,(H,18,19)
InChIKeyWYVLQPVFQCRWDI-UHFFFAOYSA-N
XLogP2.31
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4,6-dimethylphenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617543
1-(2-ethylphenyl)-4-formylpyrazole-3-carboxylic acid
CID 82130337
ethyl 1-(3,5-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 71743488
3-formyl-5-methyl-1-propylindole-6-carboxylic acid
CID 83947002
1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 107626269
4-formyl-2-hydroxy-5-methylbenzoic acid
CID 170993830
3-formyl-1,5-dimethylindole-6-carboxylic acid
CID 83946997
3-formyl-1-(3-hydroxypropyl)-5-methylindole-6-carboxylic acid
CID 83947017
3-formyl-5-methyl-1-propylindole-7-carboxylic acid
CID 83947946
4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 116818670
5-(4-formyl-3-methylpyrazol-1-yl)pyridine-3-carboxylic acid
CID 165453145
2-hydroxy-3,5-dimethylbenzaldehyde
CID 4770245

Frequently Asked Questions

What is the IUPAC name of 4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid (CID 82132480) is 4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid is Cc1cc(C)c(-n2cc(C=O)c(C(=O)O)n2)c(C)c1.
What is the InChIKey of 4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid?
The InChIKey is WYVLQPVFQCRWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-8-4-9(2)13(10(3)5-8)16-6-11(7-17)12(15-16)14(18)19/h4-7H,1-3H3,(H,18,19).
What are the key properties of 4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid?
4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-1-(2,4,6-trimethylphenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 82132480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).