1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde

C15H18N2O — CID 61414575

IUPAC1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde
SMILESCC(C)CCn1ncc(C=O)c1-c1ccccc1
InChIInChI=1S/C15H18N2O/c1-12(2)8-9-17-15(14(11-18)10-16-17)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
InChIKeyLUQHDQARTDXWCQ-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.41
Rot. Bonds5

About 1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde

1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde (PubChem CID 61414575) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde
PubChem CID61414575
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde
SMILESCC(C)CCn1ncc(C=O)c1-c1ccccc1
InChIInChI=1S/C15H18N2O/c1-12(2)8-9-17-15(14(11-18)10-16-17)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3
InChIKeyLUQHDQARTDXWCQ-UHFFFAOYSA-N
XLogP3.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.41
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-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde (CID 61414575) is 1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde is CC(C)CCn1ncc(C=O)c1-c1ccccc1.
What is the InChIKey of 1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde?
The InChIKey is LUQHDQARTDXWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-12(2)8-9-17-15(14(11-18)10-16-17)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde?
1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde has a molecular weight of 242.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-5-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61414575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).