1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde

C14H18N2O2 — CID 61270908

IUPAC1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
SMILESCCCCn1cc(C=O)c(-c2cc(C)oc2C)n1
InChIInChI=1S/C14H18N2O2/c1-4-5-6-16-8-12(9-17)14(15-16)13-7-10(2)18-11(13)3/h7-9H,4-6H2,1-3H3
InChIKeyDCBKGRVSAUDETG-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.37
Rot. Bonds5

About 1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde

1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde (PubChem CID 61270908) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
PubChem CID61270908
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde
SMILESCCCCn1cc(C=O)c(-c2cc(C)oc2C)n1
InChIInChI=1S/C14H18N2O2/c1-4-5-6-16-8-12(9-17)14(15-16)13-7-10(2)18-11(13)3/h7-9H,4-6H2,1-3H3
InChIKeyDCBKGRVSAUDETG-UHFFFAOYSA-N
XLogP3.37
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.37
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-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde (CID 61270908) is 1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde is CCCCn1cc(C=O)c(-c2cc(C)oc2C)n1.
What is the InChIKey of 1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is DCBKGRVSAUDETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-5-6-16-8-12(9-17)14(15-16)13-7-10(2)18-11(13)3/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde?
1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 246.31 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(2,5-dimethylfuran-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61270908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).