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

C13H16N2O2 — CID 61270323

IUPAC1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1cc(C=O)c(-c2ccc(C)o2)n1
InChIInChI=1S/C13H16N2O2/c1-4-9(2)15-7-11(8-16)13(14-15)12-6-5-10(3)17-12/h5-9H,4H2,1-3H3
InChIKeyLJAVKIUOHGOAMW-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.24
Rot. Bonds4

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

1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde (PubChem CID 61270323) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde
PubChem CID61270323
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde
SMILESCCC(C)n1cc(C=O)c(-c2ccc(C)o2)n1
InChIInChI=1S/C13H16N2O2/c1-4-9(2)15-7-11(8-16)13(14-15)12-6-5-10(3)17-12/h5-9H,4H2,1-3H3
InChIKeyLJAVKIUOHGOAMW-UHFFFAOYSA-N
XLogP3.24
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde (CID 61270323) is 1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde is CCC(C)n1cc(C=O)c(-c2ccc(C)o2)n1.
What is the InChIKey of 1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is LJAVKIUOHGOAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-9(2)15-7-11(8-16)13(14-15)12-6-5-10(3)17-12/h5-9H,4H2,1-3H3.
What are the key properties of 1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde?
1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 232.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(5-methylfuran-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61270323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).