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

C30H30N4O2 — CID 139839318

IUPAC5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)C1C(c1cccc(C)c1)C1C(=O)N(c2ccc(C)cc2)N=C1C
InChIInChI=1S/C30H30N4O2/c1-18-9-13-24(14-10-18)33-29(35)26(21(4)31-33)28(23-8-6-7-20(3)17-23)27-22(5)32-34(30(27)36)25-15-11-19(2)12-16-25/h6-17,26-28H,1-5H3
InChIKeyISWIDLRIJSODHA-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.77
Rot. Bonds5

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

5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one (PubChem CID 139839318) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-methylphenyl)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-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
PubChem CID139839318
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(C)cc2)C(=O)C1C(c1cccc(C)c1)C1C(=O)N(c2ccc(C)cc2)N=C1C
InChIInChI=1S/C30H30N4O2/c1-18-9-13-24(14-10-18)33-29(35)26(21(4)31-33)28(23-8-6-7-20(3)17-23)27-22(5)32-34(30(27)36)25-15-11-19(2)12-16-25/h6-17,26-28H,1-5H3
InChIKeyISWIDLRIJSODHA-UHFFFAOYSA-N
XLogP5.77
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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
(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
(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1109710
(3S)-4-methyl-3-[(S)-[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-phenylmethyl]-1,3-dihydro-1,5-benzodiazepin-2-one
CID 15490438
(4S)-4-[(2-hydroxy-5-nitrophenyl)-[(4S)-3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-5-methyl-2-(4-methylphenyl)-4H-pyrazol-3-one
CID 98151958
2-(4-chlorophenyl)-4-[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 5128089
2-(2,4-dimethylphenyl)-4-[[1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 3099946
(4R)-4-[bis[4-(dimethylamino)phenyl]methyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 51563584
(4S)-4-[(2-chlorophenyl)-[(4S)-1-(2,4-dimethylphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-(2,4-dimethylphenyl)-5-methyl-4H-pyrazol-3-one
CID 27042948
(4S)-4-[(S)-(N-hydroxyanilino)-phenylmethyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 6558171
(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98295031

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-methylphenyl)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-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one (CID 139839318) is 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one is CC1=NN(c2ccc(C)cc2)C(=O)C1C(c1cccc(C)c1)C1C(=O)N(c2ccc(C)cc2)N=C1C.
What is the InChIKey of 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one?
The InChIKey is ISWIDLRIJSODHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O2/c1-18-9-13-24(14-10-18)33-29(35)26(21(4)31-33)28(23-8-6-7-20(3)17-23)27-22(5)32-34(30(27)36)25-15-11-19(2)12-16-25/h6-17,26-28H,1-5H3.
What are the key properties of 5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one?
5-methyl-4-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]-(3-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one has a molecular weight of 478.60 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylphenyl)methyl]-2-(4-methylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 139839318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).