3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde

C14H16N2O — CID 84761503

IUPAC3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde
SMILESCc1cc(C)c(C)c(-c2cc(C=O)[nH]n2)c1C
InChIInChI=1S/C14H16N2O/c1-8-5-9(2)11(4)14(10(8)3)13-6-12(7-17)15-16-13/h5-7H,1-4H3,(H,15,16)
InChIKeyAPPOVYQFNZQUKV-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.12
Rot. Bonds2

About 3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde

3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde (PubChem CID 84761503) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde
PubChem CID84761503
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde
SMILESCc1cc(C)c(C)c(-c2cc(C=O)[nH]n2)c1C
InChIInChI=1S/C14H16N2O/c1-8-5-9(2)11(4)14(10(8)3)13-6-12(7-17)15-16-13/h5-7H,1-4H3,(H,15,16)
InChIKeyAPPOVYQFNZQUKV-UHFFFAOYSA-N
XLogP3.12
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-2H-pyrazole-3-carboxylic acid (1-biphenyl-4-yl-ethylidene)-hydrazide
CID 9592732
5-Phenyl-1H-pyrazole-3-carbaldehyde
CID 575563
3-tert-butyl-N'-(1-methyl-2-phenylethylidene)-1H-pyrazole-5-carbohydrazide
CID 5409281
3-(2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 53017439
3-(4-methylphenyl)-1H-pyrazole-5-carbohydrazide
CID 701924
N'-cyclopentylidene-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 820058
3-methyl-N'-[(2E,3E)-4-phenylbut-3-en-2-ylidene]-1H-pyrazole-5-carbohydrazide
CID 16478775
4-[[3-(4-fluorophenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 71455283
7-methyl-1H-indazole-3-carbaldehyde
CID 21032425
5-methyl-1H-indazole-3-carbaldehyde
CID 22477842
4-phenyl-1H-pyrazole-3-carbaldehyde
CID 22477867
3-Methyl-1H-indazole-6-carbaldehyde
CID 84050049

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde?
The IUPAC name of 3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde (CID 84761503) is 3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde?
The canonical SMILES for 3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde is Cc1cc(C)c(C)c(-c2cc(C=O)[nH]n2)c1C.
What is the InChIKey of 3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde?
The InChIKey is APPOVYQFNZQUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-8-5-9(2)11(4)14(10(8)3)13-6-12(7-17)15-16-13/h5-7H,1-4H3,(H,15,16).
What are the key properties of 3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde?
3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde has a molecular weight of 228.29 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,5,6-tetramethylphenyl)-1H-pyrazole-5-carbaldehyde is sourced from PubChem (CID 84761503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).