3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde

C19H19ClF2N2O3 — CID 90427242

IUPAC3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde
SMILESO=Cc1c(OCC2=C(c3ccnn3CC(F)F)CCCC2)ccc(Cl)c1O
InChIInChI=1S/C19H19ClF2N2O3/c20-15-5-6-17(14(10-25)19(15)26)27-11-12-3-1-2-4-13(12)16-7-8-23-24(16)9-18(21)22/h5-8,10,18,26H,1-4,9,11H2
InChIKeyAQDAVEABZGHNPX-UHFFFAOYSA-N
MW396.82 g/mol
LogP4.73
Rot. Bonds7

About 3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde

3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde (PubChem CID 90427242) has the molecular formula C19H19ClF2N2O3 and a molecular weight of 396.82 g/mol. Its IUPAC name is 3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde
PubChem CID90427242
Molecular FormulaC19H19ClF2N2O3
Molecular Weight396.82 g/mol
Exact Mass396.11
IUPAC Name3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde
SMILESO=Cc1c(OCC2=C(c3ccnn3CC(F)F)CCCC2)ccc(Cl)c1O
InChIInChI=1S/C19H19ClF2N2O3/c20-15-5-6-17(14(10-25)19(15)26)27-11-12-3-1-2-4-13(12)16-7-8-23-24(16)9-18(21)22/h5-8,10,18,26H,1-4,9,11H2
InChIKeyAQDAVEABZGHNPX-UHFFFAOYSA-N
XLogP4.73
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.82
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-6-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]benzaldehyde
CID 90434196
3-hydroxy-5-[[2-[2-(3,3,3-trifluoropropyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]pyridine-4-carbaldehyde
CID 90434153
3-[[2-(2-ethylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-5-methylpyridine-4-carbaldehyde
CID 90434062
5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-3H-isoindole-4-carbaldehyde
CID 118372104
3-[[2-(2-cyclopentylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-5-hydroxypyridine-4-carbaldehyde
CID 90434224
2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde
CID 90426954
2-ethenyl-3-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]phenol
CID 90444133
2-[[2-(2-chlorophenyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde
CID 90426956
3-[[2-(2-cyclobutylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-6-methylpyridine-2-carbaldehyde
CID 90434278
3-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-5-hydroxypyridine-4-carbaldehyde
CID 90434143
2-fluoro-6-[(2-phenylcyclohexen-1-yl)methoxy]benzaldehyde
CID 90426997
2-fluoro-6-[[5-(2-propan-2-ylpyrazol-3-yl)-1,2,3,6-tetrahydropyridin-4-yl]methoxy]benzaldehyde
CID 90448278

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde?
The IUPAC name of 3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde (CID 90427242) is 3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde.
What is the SMILES notation for 3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde?
The canonical SMILES for 3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde is O=Cc1c(OCC2=C(c3ccnn3CC(F)F)CCCC2)ccc(Cl)c1O.
What is the InChIKey of 3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde?
The InChIKey is AQDAVEABZGHNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O3/c20-15-5-6-17(14(10-25)19(15)26)27-11-12-3-1-2-4-13(12)16-7-8-23-24(16)9-18(21)22/h5-8,10,18,26H,1-4,9,11H2.
What are the key properties of 3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde?
3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde has a molecular weight of 396.82 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[[2-[2-(2,2-difluoroethyl)pyrazol-3-yl]cyclohexen-1-yl]methoxy]-2-hydroxybenzaldehyde is sourced from PubChem (CID 90427242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).