3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde

C17H22N2O — CID 63566440

IUPAC3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2ccc(CC(C)C)cc2)n1
InChIInChI=1S/C17H22N2O/c1-4-9-19-11-16(12-20)17(18-19)15-7-5-14(6-8-15)10-13(2)3/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyZOPQFGQPEVMSKB-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.97
Rot. Bonds6

About 3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde

3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde (PubChem CID 63566440) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde
PubChem CID63566440
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2ccc(CC(C)C)cc2)n1
InChIInChI=1S/C17H22N2O/c1-4-9-19-11-16(12-20)17(18-19)15-7-5-14(6-8-15)10-13(2)3/h5-8,11-13H,4,9-10H2,1-3H3
InChIKeyZOPQFGQPEVMSKB-UHFFFAOYSA-N
XLogP3.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.97
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 3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde (CID 63566440) is 3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde is CCCn1cc(C=O)c(-c2ccc(CC(C)C)cc2)n1.
What is the InChIKey of 3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde?
The InChIKey is ZOPQFGQPEVMSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-4-9-19-11-16(12-20)17(18-19)15-7-5-14(6-8-15)10-13(2)3/h5-8,11-13H,4,9-10H2,1-3H3.
What are the key properties of 3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde?
3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde has a molecular weight of 270.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63566440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).