3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde

C15H16N2O3 — CID 61266666

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C15H16N2O3/c1-2-5-17-9-12(10-18)15(16-17)11-3-4-13-14(8-11)20-7-6-19-13/h3-4,8-10H,2,5-7H2,1H3
InChIKeyXCAFJVZKOBSMPF-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.54
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde (PubChem CID 61266666) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde
PubChem CID61266666
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde
SMILESCCCn1cc(C=O)c(-c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C15H16N2O3/c1-2-5-17-9-12(10-18)15(16-17)11-3-4-13-14(8-11)20-7-6-19-13/h3-4,8-10H,2,5-7H2,1H3
InChIKeyXCAFJVZKOBSMPF-UHFFFAOYSA-N
XLogP2.54
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-4-carbaldehyde
CID 61266108
3-(1,3-dihydro-2-benzofuran-5-yl)-1-propylpyrazole-4-carbaldehyde
CID 66233166
3-(4-propan-2-ylphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266287
3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266299
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)pyrazole-4-carbaldehyde
CID 3695554
3-[4-(2-methylpropyl)phenyl]-1-propylpyrazole-4-carbaldehyde
CID 63566440
1-butyl-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
CID 61271462
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 34748017
3-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 4961903
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]pyrazol-1-yl]propanoate
CID 7798643
3-(1,3-dihydro-2-benzofuran-5-yl)-1-methylpyrazole-4-carbaldehyde
CID 66232952
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde
CID 82517559

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde (CID 61266666) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde is CCCn1cc(C=O)c(-c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde?
The InChIKey is XCAFJVZKOBSMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-5-17-9-12(10-18)15(16-17)11-3-4-13-14(8-11)20-7-6-19-13/h3-4,8-10H,2,5-7H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde has a molecular weight of 272.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde is sourced from PubChem (CID 61266666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).