3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde

C14H14N2O3 — CID 7131532

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H14N2O3/c1-16-8-11(9-17)14(15-16)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7-9H,2,5-6H2,1H3
InChIKeyIAIWVFLYNWXZRG-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.06
Rot. Bonds2

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde (PubChem CID 7131532) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde
PubChem CID7131532
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(-c2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H14N2O3/c1-16-8-11(9-17)14(15-16)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7-9H,2,5-6H2,1H3
InChIKeyIAIWVFLYNWXZRG-UHFFFAOYSA-N
XLogP2.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde (CID 7131532) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde is Cn1cc(C=O)c(-c2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde?
The InChIKey is IAIWVFLYNWXZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-16-8-11(9-17)14(15-16)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7-9H,2,5-6H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde has a molecular weight of 258.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 7131532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).