3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde

C13H12N2O3 — CID 82118021

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]nc(-c2ccc3c(c2)OCCO3)c1C=O
InChIInChI=1S/C13H12N2O3/c1-8-10(7-16)13(15-14-8)9-2-3-11-12(6-9)18-5-4-17-11/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyIQFKVBCNNNIICM-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.97
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde (PubChem CID 82118021) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde
PubChem CID82118021
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]nc(-c2ccc3c(c2)OCCO3)c1C=O
InChIInChI=1S/C13H12N2O3/c1-8-10(7-16)13(15-14-8)9-2-3-11-12(6-9)18-5-4-17-11/h2-3,6-7H,4-5H2,1H3,(H,14,15)
InChIKeyIQFKVBCNNNIICM-UHFFFAOYSA-N
XLogP1.97
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82483994
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 82124091
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethyl-1H-pyridazin-6-one
CID 106515201
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]phenyl]ethanone
CID 58913575
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-methyl-1H-pyrazole
CID 82115637
3-(2,4-dibutoxy-5-ethylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole
CID 71161145
2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82478929
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 36688055
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-4-ethylphenol
CID 143852727
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propylpyrazole-4-carbaldehyde
CID 61266666
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 169402124
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,6-bis(4-methylphenyl)pyridazine
CID 18874646

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde (CID 82118021) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde is Cc1[nH]nc(-c2ccc3c(c2)OCCO3)c1C=O.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde?
The InChIKey is IQFKVBCNNNIICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8-10(7-16)13(15-14-8)9-2-3-11-12(6-9)18-5-4-17-11/h2-3,6-7H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde has a molecular weight of 244.25 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 82118021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).