3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal

C27H26N2O2 — CID 142851613

IUPAC3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal
SMILESCOc1ccc(-n2nc(CC(C=O)c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2O2/c1-19-4-8-21(9-5-19)23(18-30)16-24-17-27(22-10-6-20(2)7-11-22)29(28-24)25-12-14-26(31-3)15-13-25/h4-15,17-18,23H,16H2,1-3H3
InChIKeyFJMZCUGINNMIIG-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.69
Rot. Bonds7

About 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal

3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal (PubChem CID 142851613) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal.

Molecular Properties

Compound Name3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal
PubChem CID142851613
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal
SMILESCOc1ccc(-n2nc(CC(C=O)c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2O2/c1-19-4-8-21(9-5-19)23(18-30)16-24-17-27(22-10-6-20(2)7-11-22)29(28-24)25-12-14-26(31-3)15-13-25/h4-15,17-18,23H,16H2,1-3H3
InChIKeyFJMZCUGINNMIIG-UHFFFAOYSA-N
XLogP5.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]methanamine
CID 82072095
(E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid
CID 22171026
methyl (E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoate
CID 68876040
3-methoxy-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazole
CID 173202359
(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
CID 58630668
methyl 2-[1-methoxy-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-1-oxopropan-2-yl]benzoate
CID 14871173
[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium
CID 147689393
[1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82071935
methyl 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(1-methylindol-3-yl)propanoate
CID 68878035
3-[5-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N,2-dimethylpropanamide
CID 15002765
[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl] acetate
CID 150185883
ethyl 3-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]propanoate
CID 14871160

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal?
The IUPAC name of 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal (CID 142851613) is 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal.
What is the SMILES notation for 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal?
The canonical SMILES for 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal is COc1ccc(-n2nc(CC(C=O)c3ccc(C)cc3)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal?
The InChIKey is FJMZCUGINNMIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-19-4-8-21(9-5-19)23(18-30)16-24-17-27(22-10-6-20(2)7-11-22)29(28-24)25-12-14-26(31-3)15-13-25/h4-15,17-18,23H,16H2,1-3H3.
What are the key properties of 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal?
3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal has a molecular weight of 410.52 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal is sourced from PubChem (CID 142851613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).