4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one

C26H21N3O2 — CID 164800110

IUPAC4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(Cc3cn(-c4ccccc4)nc3-c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C26H21N3O2/c1-18-12-14-20(15-13-18)25-27-23(26(30)31-25)16-21-17-29(22-10-6-3-7-11-22)28-24(21)19-8-4-2-5-9-19/h2-15,17,23H,16H2,1H3
InChIKeyMXKWWOOWUYRTKK-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.76
Rot. Bonds5

About 4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one

4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one (PubChem CID 164800110) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one
PubChem CID164800110
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(Cc3cn(-c4ccccc4)nc3-c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C26H21N3O2/c1-18-12-14-20(15-13-18)25-27-23(26(30)31-25)16-21-17-29(22-10-6-3-7-11-22)28-24(21)19-8-4-2-5-9-19/h2-15,17,23H,16H2,1H3
InChIKeyMXKWWOOWUYRTKK-UHFFFAOYSA-N
XLogP4.76
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]methanamine
CID 28910773
4-methyl-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 53474364
4-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509853
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
1-(4-methylphenyl)-3-phenylpyrazole-4-carbaldehyde
CID 3827316
(1,3-diphenylpyrazol-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7703542
(2S)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2S)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 99654858
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 20542672
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 8601337
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
CID 12965031
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 31536512

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one?
The IUPAC name of 4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one (CID 164800110) is 4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one?
The canonical SMILES for 4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one is Cc1ccc(C2=NC(Cc3cn(-c4ccccc4)nc3-c3ccccc3)C(=O)O2)cc1.
What is the InChIKey of 4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one?
The InChIKey is MXKWWOOWUYRTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-18-12-14-20(15-13-18)25-27-23(26(30)31-25)16-21-17-29(22-10-6-3-7-11-22)28-24(21)19-8-4-2-5-9-19/h2-15,17,23H,16H2,1H3.
What are the key properties of 4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one?
4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one has a molecular weight of 407.47 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(4-methylphenyl)-4H-1,3-oxazol-5-one is sourced from PubChem (CID 164800110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).