1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde

C16H14N4O — CID 79826780

IUPAC1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde
SMILESCc1cc(-n2ncc(C=O)c2-c2ccccc2)nc(C)n1
InChIInChI=1S/C16H14N4O/c1-11-8-15(19-12(2)18-11)20-16(14(10-21)9-17-20)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyQDGAXYALUOXFLI-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.76
Rot. Bonds3

About 1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde

1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde (PubChem CID 79826780) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde
PubChem CID79826780
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde
SMILESCc1cc(-n2ncc(C=O)c2-c2ccccc2)nc(C)n1
InChIInChI=1S/C16H14N4O/c1-11-8-15(19-12(2)18-11)20-16(14(10-21)9-17-20)13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyQDGAXYALUOXFLI-UHFFFAOYSA-N
XLogP2.76
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-methylphenyl)-5-phenylpyrazole-4-carbaldehyde
CID 63866365
1-(5-bromo-2-pyridinyl)-5-phenylpyrazole-4-carbaldehyde
CID 65348167
1-[(4-methylphenyl)methyl]-5-phenylpyrazole-4-carbaldehyde
CID 61368147
1-(2,6-dimethylpyrimidin-4-yl)-5-methylpyrazole-3-carboxylic acid
CID 134397701
1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde
CID 61414575
5-amino-1-(2,6-dimethylpyrimidin-4-yl)pyrazole-4-carboxamide
CID 83241649
1-[(2-chlorophenyl)methyl]-5-phenylpyrazole-4-carbaldehyde
CID 63279091
5-(3-chlorophenyl)-1-methylpyrazole-4-carbaldehyde
CID 83822497
5-amino-1-(2,6-dimethylpyrimidin-4-yl)pyrazole-4-carbonitrile
CID 79822220
2,4-dimethyl-6-(4-phenylpiperazin-1-yl)pyrimidine;hydrochloride
CID 16805641
3-(2,6-dimethylpyrimidin-4-yl)benzaldehyde
CID 105465951
5-methoxy-1-phenylpyrazole-4-carbaldehyde
CID 131583769

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde (CID 79826780) is 1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde is Cc1cc(-n2ncc(C=O)c2-c2ccccc2)nc(C)n1.
What is the InChIKey of 1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde?
The InChIKey is QDGAXYALUOXFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-11-8-15(19-12(2)18-11)20-16(14(10-21)9-17-20)13-6-4-3-5-7-13/h3-10H,1-2H3.
What are the key properties of 1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde?
1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde has a molecular weight of 278.32 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpyrimidin-4-yl)-5-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 79826780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).