5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one

C31H32N4O2 — CID 139839339

IUPAC5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
SMILESCCC1=NN(c2ccccc2)C(=O)C1C(c1ccc(CC)cc1)C1C(=O)N(c2ccccc2)N=C1CC
InChIInChI=1S/C31H32N4O2/c1-4-21-17-19-22(20-18-21)27(28-25(5-2)32-34(30(28)36)23-13-9-7-10-14-23)29-26(6-3)33-35(31(29)37)24-15-11-8-12-16-24/h7-20,27-29H,4-6H2,1-3H3
InChIKeyDABGQMXJCCOVKQ-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.19
Rot. Bonds8

About 5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one

5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one (PubChem CID 139839339) has the molecular formula C31H32N4O2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
PubChem CID139839339
Molecular FormulaC31H32N4O2
Molecular Weight492.62 g/mol
Exact Mass492.25
IUPAC Name5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one
SMILESCCC1=NN(c2ccccc2)C(=O)C1C(c1ccc(CC)cc1)C1C(=O)N(c2ccccc2)N=C1CC
InChIInChI=1S/C31H32N4O2/c1-4-21-17-19-22(20-18-21)27(28-25(5-2)32-34(30(28)36)23-13-9-7-10-14-23)29-26(6-3)33-35(31(29)37)24-15-11-8-12-16-24/h7-20,27-29H,4-6H2,1-3H3
InChIKeyDABGQMXJCCOVKQ-UHFFFAOYSA-N
XLogP6.19
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
(4R)-4-[(4-chlorophenyl)-[(4S)-5-oxo-1,3-diphenyl-4H-pyrazol-4-yl]methyl]-2,5-diphenyl-4H-pyrazol-3-one
CID 98155297
(4R)-5-methyl-4-[[(4R)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-phenylmethyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98152479
4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
CID 174965586
2-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)-phenylmethyl]indene-1,3-dione
CID 14546183
(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
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
2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(4-methylphenyl)methyl]-5-phenyl-4H-pyrazol-3-one
CID 3443975
(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 51563584
(4S)-4-[(2-hydroxyphenyl)-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124807573
4-(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-5-methyl-4-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-phenylpyrazol-3-one
CID 43835440
N-[1-(4-ethylphenyl)ethyl]-6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 112762239

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one (CID 139839339) is 5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one is CCC1=NN(c2ccccc2)C(=O)C1C(c1ccc(CC)cc1)C1C(=O)N(c2ccccc2)N=C1CC.
What is the InChIKey of 5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
The InChIKey is DABGQMXJCCOVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2/c1-4-21-17-19-22(20-18-21)27(28-25(5-2)32-34(30(28)36)23-13-9-7-10-14-23)29-26(6-3)33-35(31(29)37)24-15-11-8-12-16-24/h7-20,27-29H,4-6H2,1-3H3.
What are the key properties of 5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one?
5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one has a molecular weight of 492.62 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[(3-ethyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-(4-ethylphenyl)methyl]-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 139839339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).