5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one

C32H34N4O3 — CID 139839355

IUPAC5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
SMILESCCCOc1cccc(C(C2C(=O)N(c3ccc(C)cc3)N=C2C)C2C(=O)N(c3ccc(C)cc3)N=C2C)c1
InChIInChI=1S/C32H34N4O3/c1-6-18-39-27-9-7-8-24(19-27)30(28-22(4)33-35(31(28)37)25-14-10-20(2)11-15-25)29-23(5)34-36(32(29)38)26-16-12-21(3)13-17-26/h7-17,19,28-30H,6,18H2,1-5H3
InChIKeyMUBQEWDZBFNSCY-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.25
Rot. Bonds8

About 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one

5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one (PubChem CID 139839355) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
PubChem CID139839355
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Name5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
SMILESCCCOc1cccc(C(C2C(=O)N(c3ccc(C)cc3)N=C2C)C2C(=O)N(c3ccc(C)cc3)N=C2C)c1
InChIInChI=1S/C32H34N4O3/c1-6-18-39-27-9-7-8-24(19-27)30(28-22(4)33-35(31(28)37)25-14-10-20(2)11-15-25)29-23(5)34-36(32(29)38)26-16-12-21(3)13-17-26/h7-17,19,28-30H,6,18H2,1-5H3
InChIKeyMUBQEWDZBFNSCY-UHFFFAOYSA-N
XLogP6.25
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-[(3-hydroxyphenyl)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 1131385
5-ethyl-4-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(4-pentoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 139839352
2-(2,6-dimethylphenyl)-1-(3-propoxyphenyl)ethanamine
CID 105024540
N-[(3-methylphenyl)-(3-propoxyphenyl)methyl]ethanamine
CID 115790073
(1R)-1-(3-propoxyphenyl)ethane-1,2-diamine
CID 66516554
N-methyl-1-(3-propoxyphenyl)ethanamine
CID 43279892
N-methyl-1-(3-propoxyphenyl)propan-1-amine
CID 114979549
2-(3-propoxyphenyl)butanoic acid
CID 54432962
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
[(2,5-dimethylphenyl)-(3-propoxyphenyl)methyl]hydrazine
CID 105292611
(2,5-dimethylfuran-3-yl)-(3-propoxyphenyl)methanamine
CID 62919680
2-(2-chloro-4-methylphenyl)-1-(3-propoxyphenyl)ethanamine
CID 106866891

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one (CID 139839355) is 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one is CCCOc1cccc(C(C2C(=O)N(c3ccc(C)cc3)N=C2C)C2C(=O)N(c3ccc(C)cc3)N=C2C)c1.
What is the InChIKey of 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one?
The InChIKey is MUBQEWDZBFNSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-6-18-39-27-9-7-8-24(19-27)30(28-22(4)33-35(31(28)37)25-14-10-20(2)11-15-25)29-23(5)34-36(32(29)38)26-16-12-21(3)13-17-26/h7-17,19,28-30H,6,18H2,1-5H3.
What are the key properties of 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one?
5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one has a molecular weight of 522.65 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-propoxyphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 139839355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).