5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one

C29H26N4O2 — CID 126372979

IUPAC5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2C(/C=C/c2ccccc2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1
InChIInChI=1S/C29H26N4O2/c1-18-8-13-21(14-9-18)26-24(28(34)32-30-26)23(17-12-20-6-4-3-5-7-20)25-27(31-33-29(25)35)22-15-10-19(2)11-16-22/h3-17,23H,1-2H3,(H2,30,32,34)(H2,31,33,35)/b17-12+
InChIKeyYQAJHPWZIAPTDE-SFQUDFHCSA-N
MW462.55 g/mol
LogP5.52
Rot. Bonds6

About 5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one

5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one (PubChem CID 126372979) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one
PubChem CID126372979
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2C(/C=C/c2ccccc2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1
InChIInChI=1S/C29H26N4O2/c1-18-8-13-21(14-9-18)26-24(28(34)32-30-26)23(17-12-20-6-4-3-5-7-20)25-27(31-33-29(25)35)22-15-10-19(2)11-16-22/h3-17,23H,1-2H3,(H2,30,32,34)(H2,31,33,35)/b17-12+
InChIKeyYQAJHPWZIAPTDE-SFQUDFHCSA-N
XLogP5.52
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one with MolForge

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Related Compounds

4-[(3-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
CID 126373279
1-methyl-4-[(E,2R)-4-phenylbut-3-en-2-yl]benzene
CID 102584248
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
4-methyl-N-[(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-yl]benzenesulfonamide
CID 11152440
1-methyl-4-[(E)-4-phenylbut-3-en-2-yl]sulfanylbenzene
CID 135039325
(E,3S)-3-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-enoic acid
CID 101455223
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
(E)-N-[(S)-(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 99947102
(E)-N-[(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 132760659
(E)-N-[(R)-(4-methylphenyl)-phenylmethyl]-3-phenylprop-2-enamide
CID 99947103
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
ethenoxyethene;1-methyl-4-(2-phenylethenyl)benzene
CID 175119334

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one (CID 126372979) is 5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one is Cc1ccc(-c2[nH][nH]c(=O)c2C(/C=C/c2ccccc2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one?
The InChIKey is YQAJHPWZIAPTDE-SFQUDFHCSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-18-8-13-21(14-9-18)26-24(28(34)32-30-26)23(17-12-20-6-4-3-5-7-20)25-27(31-33-29(25)35)22-15-10-19(2)11-16-22/h3-17,23H,1-2H3,(H2,30,32,34)(H2,31,33,35)/b17-12+.
What are the key properties of 5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one?
5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one has a molecular weight of 462.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-4-[(E)-1-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]-3-phenylprop-2-enyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126372979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).