3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C25H21N3O3 — CID 162654374

IUPAC3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3)C2)cc1
InChIInChI=1S/C25H21N3O3/c1-17-11-13-18(14-12-17)20-15-22(19-7-3-2-4-8-19)28(26-20)24(29)16-27-21-9-5-6-10-23(21)31-25(27)30/h2-14,22H,15-16H2,1H3
InChIKeyBDFTXXQAWRHHEH-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.28
Rot. Bonds4

About 3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 162654374) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID162654374
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3)C2)cc1
InChIInChI=1S/C25H21N3O3/c1-17-11-13-18(14-12-17)20-15-22(19-7-3-2-4-8-19)28(26-20)24(29)16-27-21-9-5-6-10-23(21)31-25(27)30/h2-14,22H,15-16H2,1H3
InChIKeyBDFTXXQAWRHHEH-UHFFFAOYSA-N
XLogP4.28
TPSA67.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

2-[5-(4-methoxyphenyl)-2-oxo-1,3-benzoxazol-3-yl]-N-methyl-N-phenylacetamide
CID 70695397
N-methyl-2-[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-3-yl]-N-phenylacetamide
CID 70697418
3-[2-[3-(2-Chlorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 162649991
N-[(E)-[(E)-3-(2-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enylidene]amino]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 162657072
N-[(E)-[(E)-3-(3-methoxyphenyl)-1-phenylprop-2-enylidene]amino]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 162659179
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)-1-phenylprop-2-enylidene]amino]acetamide
CID 162667149
N-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 162668149
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 4890287
N-benzyl-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70682773
N-[3-[(dimethylamino)methyl]phenyl]-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70682774
N-[2-[(dimethylamino)methyl]phenyl]-N-methyl-2-(2-oxo-5-phenyl-1,3-benzoxazol-3-yl)acetamide
CID 70684860
N-methyl-2-(2-oxo-6-phenyl-1,3-benzoxazol-3-yl)-N-phenylacetamide
CID 70687005

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 162654374) is 3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is Cc1ccc(C2=NN(C(=O)Cn3c(=O)oc4ccccc43)C(c3ccccc3)C2)cc1.
What is the InChIKey of 3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is BDFTXXQAWRHHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-17-11-13-18(14-12-17)20-15-22(19-7-3-2-4-8-19)28(26-20)24(29)16-27-21-9-5-6-10-23(21)31-25(27)30/h2-14,22H,15-16H2,1H3.
What are the key properties of 3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 411.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 162654374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).