1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one

C32H32N4O2 — CID 159870608

IUPAC1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one
SMILESCc1ccc(N2NC(=O)CC2c2ccccc2)cc1.Cc1cccc(N2NC(=O)CC2c2ccccc2)c1
InChIInChI=1S/2C16H16N2O/c1-12-6-5-9-14(10-12)18-15(11-16(19)17-18)13-7-3-2-4-8-13;1-12-7-9-14(10-8-12)18-15(11-16(19)17-18)13-5-3-2-4-6-13/h2*2-10,15H,11H2,1H3,(H,17,19)
InChIKeyNSHHHGDWKJPNKH-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.96
Rot. Bonds4

About 1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one

1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one (PubChem CID 159870608) has the molecular formula C32H32N4O2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one
PubChem CID159870608
Molecular FormulaC32H32N4O2
Molecular Weight504.63 g/mol
Exact Mass504.25
IUPAC Name1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one
SMILESCc1ccc(N2NC(=O)CC2c2ccccc2)cc1.Cc1cccc(N2NC(=O)CC2c2ccccc2)c1
InChIInChI=1S/2C16H16N2O/c1-12-6-5-9-14(10-12)18-15(11-16(19)17-18)13-7-3-2-4-8-13;1-12-7-9-14(10-8-12)18-15(11-16(19)17-18)13-5-3-2-4-6-13/h2*2-10,15H,11H2,1H3,(H,17,19)
InChIKeyNSHHHGDWKJPNKH-UHFFFAOYSA-N
XLogP5.96
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[2,4-bis(sulfanylidene)-1H-pyrimidin-6-yl]amino]phenyl]-5-phenylpyrazolidin-3-one
CID 58719254
(3R)-2-(3-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657064
(2S,5R)-1-(4-methylphenyl)-2,5-diphenylpyrrolidin-3-one
CID 101124325
3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992749
(4R)-3-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylimidazolidine
CID 132992660
5-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrazolidin-3-one
CID 46901187
7-methyl-4-phenyl-3,4-dihydro-1H-quinolin-2-one
CID 105499107
2-(3-methylphenyl)-1,3-diphenylimidazolidine
CID 614021
3-(4-methylphenyl)-1,4-diphenyl-1,3-diazepan-2-one
CID 146164427
(3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11890781
(2S)-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydropyridin-6-one
CID 122228868
1,2-dimethyl-3-(3-methylphenyl)-5-phenylpyrazolidine;hydroiodide
CID 173456606

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one?
The IUPAC name of 1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one (CID 159870608) is 1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one.
What is the SMILES notation for 1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one?
The canonical SMILES for 1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one is Cc1ccc(N2NC(=O)CC2c2ccccc2)cc1.Cc1cccc(N2NC(=O)CC2c2ccccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one?
The InChIKey is NSHHHGDWKJPNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N2O/c1-12-6-5-9-14(10-12)18-15(11-16(19)17-18)13-7-3-2-4-8-13;1-12-7-9-14(10-8-12)18-15(11-16(19)17-18)13-5-3-2-4-6-13/h2*2-10,15H,11H2,1H3,(H,17,19).
What are the key properties of 1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one?
1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one has a molecular weight of 504.63 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-phenylpyrazolidin-3-one;1-(4-methylphenyl)-5-phenylpyrazolidin-3-one is sourced from PubChem (CID 159870608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).