3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde

C25H28ClN3O3 — CID 146614284

IUPAC3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde
SMILESCOc1c(Cc2ccc(-n3cccn3)cc2)cc(C=O)c(CN(C)CC2CCCO2)c1Cl
InChIInChI=1S/C25H28ClN3O3/c1-28(15-22-5-3-12-32-22)16-23-20(17-30)14-19(25(31-2)24(23)26)13-18-6-8-21(9-7-18)29-11-4-10-27-29/h4,6-11,14,17,22H,3,5,12-13,15-16H2,1-2H3
InChIKeySMZITHXHJLHPQA-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.55
Rot. Bonds9

About 3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde

3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde (PubChem CID 146614284) has the molecular formula C25H28ClN3O3 and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde
PubChem CID146614284
Molecular FormulaC25H28ClN3O3
Molecular Weight453.97 g/mol
Exact Mass453.18
IUPAC Name3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde
SMILESCOc1c(Cc2ccc(-n3cccn3)cc2)cc(C=O)c(CN(C)CC2CCCO2)c1Cl
InChIInChI=1S/C25H28ClN3O3/c1-28(15-22-5-3-12-32-22)16-23-20(17-30)14-19(25(31-2)24(23)26)13-18-6-8-21(9-7-18)29-11-4-10-27-29/h4,6-11,14,17,22H,3,5,12-13,15-16H2,1-2H3
InChIKeySMZITHXHJLHPQA-UHFFFAOYSA-N
XLogP4.55
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 77082731
2-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-5-pyrazol-1-ylbenzamide
CID 77078809
N-cyclopentyl-N-[[3,5-dimethoxy-4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]-4-pyrazol-1-ylbenzamide
CID 26326345
methyl 3-chloro-4-methoxy-2-(methoxymethoxy)-5-[(4-pyrazol-1-ylphenyl)methyl]benzoate
CID 118468333
1-[1-(2-methoxyethyl)piperidin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]-N-[(3-pyrazol-1-ylphenyl)methyl]methanamine
CID 42404129
2-cyclohexyl-4-fluoro-5-methoxy-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 144950890
N-[[5,8-dimethoxy-2-(2-methoxyphenyl)quinolin-3-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrazol-1-ylbenzamide
CID 98337602
1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 124572395
1-methyl-1-(oxan-2-ylmethyl)-3-(4-pyrazol-1-ylphenyl)urea
CID 118786796
4-chloro-2-cyclopentyl-5-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 146614246
4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61430964
N-(oxolan-2-ylmethyl)-4-pyrazol-1-ylaniline
CID 82834451

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde?
The IUPAC name of 3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde (CID 146614284) is 3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde.
What is the SMILES notation for 3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde?
The canonical SMILES for 3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde is COc1c(Cc2ccc(-n3cccn3)cc2)cc(C=O)c(CN(C)CC2CCCO2)c1Cl.
What is the InChIKey of 3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde?
The InChIKey is SMZITHXHJLHPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3/c1-28(15-22-5-3-12-32-22)16-23-20(17-30)14-19(25(31-2)24(23)26)13-18-6-8-21(9-7-18)29-11-4-10-27-29/h4,6-11,14,17,22H,3,5,12-13,15-16H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde?
3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde has a molecular weight of 453.97 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]-5-[(4-pyrazol-1-ylphenyl)methyl]benzaldehyde is sourced from PubChem (CID 146614284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).