1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde

C16H20N2O — CID 61271475

IUPAC1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1cc(C=O)c(-c2cc(C)ccc2C)n1
InChIInChI=1S/C16H20N2O/c1-5-13(4)18-9-14(10-19)16(17-18)15-8-11(2)6-7-12(15)3/h6-10,13H,5H2,1-4H3
InChIKeyOCYHFKQGQWETJP-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.95
Rot. Bonds4

About 1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde

1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde (PubChem CID 61271475) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde
PubChem CID61271475
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1cc(C=O)c(-c2cc(C)ccc2C)n1
InChIInChI=1S/C16H20N2O/c1-5-13(4)18-9-14(10-19)16(17-18)15-8-11(2)6-7-12(15)3/h6-10,13H,5H2,1-4H3
InChIKeyOCYHFKQGQWETJP-UHFFFAOYSA-N
XLogP3.95
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde (CID 61271475) is 1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde is CCC(C)n1cc(C=O)c(-c2cc(C)ccc2C)n1.
What is the InChIKey of 1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde?
The InChIKey is OCYHFKQGQWETJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-5-13(4)18-9-14(10-19)16(17-18)15-8-11(2)6-7-12(15)3/h6-10,13H,5H2,1-4H3.
What are the key properties of 1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde?
1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde has a molecular weight of 256.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2,5-dimethylphenyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61271475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).