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

C35H40N4O4 — CID 139839322

IUPAC4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one
SMILESCCOc1ccc(C(C2C(=O)N(c3ccc(C)cc3)N=C2CC)C2C(=O)N(c3ccc(C)cc3)N=C2CC)c(OCC)c1
InChIInChI=1S/C35H40N4O4/c1-7-28-32(34(40)38(36-28)24-15-11-22(5)12-16-24)31(27-20-19-26(42-9-3)21-30(27)43-10-4)33-29(8-2)37-39(35(33)41)25-17-13-23(6)14-18-25/h11-21,31-33H,7-10H2,1-6H3
InChIKeyAYEWSTQPIJRLPI-UHFFFAOYSA-N
MW580.73 g/mol
LogP7.04
Rot. Bonds11

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

4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one (PubChem CID 139839322) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one
PubChem CID139839322
Molecular FormulaC35H40N4O4
Molecular Weight580.73 g/mol
Exact Mass580.30
IUPAC Name4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one
SMILESCCOc1ccc(C(C2C(=O)N(c3ccc(C)cc3)N=C2CC)C2C(=O)N(c3ccc(C)cc3)N=C2CC)c(OCC)c1
InChIInChI=1S/C35H40N4O4/c1-7-28-32(34(40)38(36-28)24-15-11-22(5)12-16-24)31(27-20-19-26(42-9-3)21-30(27)43-10-4)33-29(8-2)37-39(35(33)41)25-17-13-23(6)14-18-25/h11-21,31-33H,7-10H2,1-6H3
InChIKeyAYEWSTQPIJRLPI-UHFFFAOYSA-N
XLogP7.04
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one with MolForge

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Related Compounds

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
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
5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(2-propoxynaphthalen-1-yl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 139839392
2-(4-ethoxyphenyl)-4-methyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 107958335
2-[1-[3-(2,4-diethoxyphenyl)-2-pyridinyl]ethyl]isoindole-1,3-dione
CID 142665166
2-(4-ethoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 10236105
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CID 83973201
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(5R)-5-(4-ethoxyanilino)-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1380334
(3S,4S)-3-amino-1-(4-ethoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 124504187
(Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373511
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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one (CID 139839322) is 4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one is CCOc1ccc(C(C2C(=O)N(c3ccc(C)cc3)N=C2CC)C2C(=O)N(c3ccc(C)cc3)N=C2CC)c(OCC)c1.
What is the InChIKey of 4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one?
The InChIKey is AYEWSTQPIJRLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-7-28-32(34(40)38(36-28)24-15-11-22(5)12-16-24)31(27-20-19-26(42-9-3)21-30(27)43-10-4)33-29(8-2)37-39(35(33)41)25-17-13-23(6)14-18-25/h11-21,31-33H,7-10H2,1-6H3.
What are the key properties of 4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one?
4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one has a molecular weight of 580.73 g/mol, XLogP of 7.04, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diethoxyphenyl)-[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-ethyl-2-(4-methylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 139839322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).