6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde

C17H18N2O3 — CID 172909389

IUPAC6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1-c1cnn(C3CCCCC3)c1)OCO2
InChIInChI=1S/C17H18N2O3/c20-10-12-6-16-17(22-11-21-16)7-15(12)13-8-18-19(9-13)14-4-2-1-3-5-14/h6-10,14H,1-5,11H2
InChIKeyAAMGJCKCZOFLHM-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.60
Rot. Bonds3

About 6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde

6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 172909389) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde
PubChem CID172909389
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1cc2c(cc1-c1cnn(C3CCCCC3)c1)OCO2
InChIInChI=1S/C17H18N2O3/c20-10-12-6-16-17(22-11-21-16)7-15(12)13-8-18-19(9-13)14-4-2-1-3-5-14/h6-10,14H,1-5,11H2
InChIKeyAAMGJCKCZOFLHM-UHFFFAOYSA-N
XLogP3.60
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.60
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

2-(1-cycloheptylpyrazol-4-yl)aniline
CID 82927063
2-(1-cyclohexylpyrazol-4-yl)-4-fluoroaniline
CID 171116031
2-[4-chloro-3-(1-cyclohexylpyrazol-4-yl)phenyl]acetic acid
CID 170835961
4-(1-cyclohexylpyrazol-4-yl)-2,6-dimethylphenol
CID 171921837
4-[1-(oxan-2-yl)pyrazol-4-yl]phthalaldehyde
CID 162696460
1-cycloheptylpyrazol-4-ol
CID 116799473
2-(1-cyclobutylpyrazol-4-yl)-5-(trifluoromethyl)phenol
CID 172907045
2-(1-cyclopentylpyrazol-4-yl)-4-fluorobenzonitrile
CID 172989778
2-(1-cyclobutylpyrazol-4-yl)-6-phenylmethoxybenzaldehyde
CID 172993923
methyl 2-[3-(1-cyclopentylpyrazol-4-yl)-4-hydroxyphenyl]acetate
CID 171369408
1-cyclopentyl-3-iodopyrazole-4-carbaldehyde
CID 146680336
1-cyclopentyl-4-(3-iodophenyl)pyrazole
CID 79788089

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde (CID 172909389) is 6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde is O=Cc1cc2c(cc1-c1cnn(C3CCCCC3)c1)OCO2.
What is the InChIKey of 6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is AAMGJCKCZOFLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c20-10-12-6-16-17(22-11-21-16)7-15(12)13-8-18-19(9-13)14-4-2-1-3-5-14/h6-10,14H,1-5,11H2.
What are the key properties of 6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde?
6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 298.34 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclohexylpyrazol-4-yl)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 172909389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).