1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde

C14H22N2O — CID 63162840

IUPAC1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde
SMILESC=CCC(C)c1nn(C(CC)CC)cc1C=O
InChIInChI=1S/C14H22N2O/c1-5-8-11(4)14-12(10-17)9-16(15-14)13(6-2)7-3/h5,9-11,13H,1,6-8H2,2-4H3
InChIKeyBPWPOGFLKRYSQE-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.74
Rot. Bonds7

About 1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde

1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde (PubChem CID 63162840) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde
PubChem CID63162840
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde
SMILESC=CCC(C)c1nn(C(CC)CC)cc1C=O
InChIInChI=1S/C14H22N2O/c1-5-8-11(4)14-12(10-17)9-16(15-14)13(6-2)7-3/h5,9-11,13H,1,6-8H2,2-4H3
InChIKeyBPWPOGFLKRYSQE-UHFFFAOYSA-N
XLogP3.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde (CID 63162840) is 1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde is C=CCC(C)c1nn(C(CC)CC)cc1C=O.
What is the InChIKey of 1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde?
The InChIKey is BPWPOGFLKRYSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-5-8-11(4)14-12(10-17)9-16(15-14)13(6-2)7-3/h5,9-11,13H,1,6-8H2,2-4H3.
What are the key properties of 1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde?
1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-3-pent-4-en-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63162840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).