3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde

C17H14N2O4 — CID 135636749

IUPAC3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESO=CN1N=C(c2ccccc2O)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O4/c20-9-19-14(11-5-6-16-17(7-11)23-10-22-16)8-13(18-19)12-3-1-2-4-15(12)21/h1-7,9,14,21H,8,10H2
InChIKeyIZRQQFNTVFIKRQ-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.43
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde

3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde (PubChem CID 135636749) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
PubChem CID135636749
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
SMILESO=CN1N=C(c2ccccc2O)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O4/c20-9-19-14(11-5-6-16-17(7-11)23-10-22-16)8-13(18-19)12-3-1-2-4-15(12)21/h1-7,9,14,21H,8,10H2
InChIKeyIZRQQFNTVFIKRQ-UHFFFAOYSA-N
XLogP2.43
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[5-(1,3-benzodioxol-5-yl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 135760440
3-(1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde
CID 91962329
2-[(5S,10bS)-5-(1,3-benzodioxol-5-yl)-7-methoxy-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]phenol
CID 136792343
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93227265
N-[2-[(3S)-3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 93131418
2-(4-acetylpiperazin-1-yl)-1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42682779
1-[3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42844677
3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazol-5-yl]-4-hydroxy-1-methylquinolin-2-one
CID 135768084
1-[3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 46031045
2-amino-1-[3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 42795720
1-[(3R)-3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 99730645
1-[3-(1,3-benzodioxol-5-yl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
CID 46030161

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde (CID 135636749) is 3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde is O=CN1N=C(c2ccccc2O)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
The InChIKey is IZRQQFNTVFIKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-9-19-14(11-5-6-16-17(7-11)23-10-22-16)8-13(18-19)12-3-1-2-4-15(12)21/h1-7,9,14,21H,8,10H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde?
3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde has a molecular weight of 310.31 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carbaldehyde is sourced from PubChem (CID 135636749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).