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

C18H14N2O3 — CID 977138

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14N2O3/c21-12-14-11-20(15-4-2-1-3-5-15)19-18(14)13-6-7-16-17(10-13)23-9-8-22-16/h1-7,10-12H,8-9H2
InChIKeyHCMYNNSDZGWJRF-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.12
Rot. Bonds3

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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 977138) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID977138
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H14N2O3/c21-12-14-11-20(15-4-2-1-3-5-15)19-18(14)13-6-7-16-17(10-13)23-9-8-22-16/h1-7,10-12H,8-9H2
InChIKeyHCMYNNSDZGWJRF-UHFFFAOYSA-N
XLogP3.12
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.12
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-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2377173
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 792340
(3-(2,3-Dihydro-1,4-benzodioxin-6-YL)-1-phenyl-1H-pyrazol-4-YL)methanol
CID 2060907
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 882240
3-(4-methoxyphenyl)-N,N-dimethyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 752166
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-morpholinylcarbonyl)-1H-pyrazol-1-yl]propanenitrile
CID 2474170
3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6898261
ST51001558
CID 342056
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
3-(2-oxo-2H-chromen-3-yl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 818150
methyl 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 740223
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 977088

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde (CID 977138) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is HCMYNNSDZGWJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c21-12-14-11-20(15-4-2-1-3-5-15)19-18(14)13-6-7-16-17(10-13)23-9-8-22-16/h1-7,10-12H,8-9H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 306.32 g/mol, XLogP of 3.12, 3 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-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 977138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).