4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone

C111H104Br4F2N12O14 — CID 158199378

IUPAC4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1n[nH]c(C)c1Cc1ccc(Br)cc1.CC(=O)c1n[nH]c(C)c1Cc1ccc(F)cc1.CC(=O)c1n[nH]c(C)c1Cc1ccc(Oc2ccccc2)cc1.CC(=O)c1noc(C)c1Cc1ccc(Br)cc1.CC(=O)c1noc(C)c1Cc1ccc(Br)cc1.CC(=O)c1noc(C)c1Cc1ccc(C#N)cc1.CC(=O)c1noc(C)c1Cc1ccc(F)cc1.CC(=O)c1noc(C)c1Cc1cccc(Br)c1
InChIInChI=1S/C19H18N2O2.C14H12N2O2.C13H13BrN2O.3C13H12BrNO2.C13H13FN2O.C13H12FNO2/c1-13-18(19(14(2)22)21-20-13)12-15-8-10-17(11-9-15)23-16-6-4-3-5-7-16;1-9(17)14-13(10(2)18-16-14)7-11-3-5-12(8-15)6-4-11;1-8-12(13(9(2)17)16-15-8)7-10-3-5-11(14)6-4-10;2*1-8(16)13-12(9(2)17-15-13)7-10-3-5-11(14)6-4-10;1-8(16)13-12(9(2)17-15-13)7-10-4-3-5-11(14)6-10;1-8-12(13(9(2)17)16-15-8)7-10-3-5-11(14)6-4-10;1-8(16)13-12(9(2)17-15-13)7-10-3-5-11(14)6-4-10/h3-11H,12H2,1-2H3,(H,20,21);3-6H,7H2,1-2H3;3-6H,7H2,1-2H3,(H,15,16);3*3-6H,7H2,1-2H3;3-6H,7H2,1-2H3,(H,15,16);3-6H,7H2,1-2H3
InChIKeyGASYSDUZJBTZLC-UHFFFAOYSA-N
MW2187.73 g/mol
LogP26.41
Rot. Bonds26

About 4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone

4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone (PubChem CID 158199378) has the molecular formula C111H104Br4F2N12O14 and a molecular weight of 2187.73 g/mol. Its IUPAC name is 4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone
PubChem CID158199378
Molecular FormulaC111H104Br4F2N12O14
Molecular Weight2187.73 g/mol
Exact Mass2182.45
IUPAC Name4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone
SMILESCC(=O)c1n[nH]c(C)c1Cc1ccc(Br)cc1.CC(=O)c1n[nH]c(C)c1Cc1ccc(F)cc1.CC(=O)c1n[nH]c(C)c1Cc1ccc(Oc2ccccc2)cc1.CC(=O)c1noc(C)c1Cc1ccc(Br)cc1.CC(=O)c1noc(C)c1Cc1ccc(Br)cc1.CC(=O)c1noc(C)c1Cc1ccc(C#N)cc1.CC(=O)c1noc(C)c1Cc1ccc(F)cc1.CC(=O)c1noc(C)c1Cc1cccc(Br)c1
InChIInChI=1S/C19H18N2O2.C14H12N2O2.C13H13BrN2O.3C13H12BrNO2.C13H13FN2O.C13H12FNO2/c1-13-18(19(14(2)22)21-20-13)12-15-8-10-17(11-9-15)23-16-6-4-3-5-7-16;1-9(17)14-13(10(2)18-16-14)7-11-3-5-12(8-15)6-4-11;1-8-12(13(9(2)17)16-15-8)7-10-3-5-11(14)6-4-10;2*1-8(16)13-12(9(2)17-15-13)7-10-3-5-11(14)6-4-10;1-8(16)13-12(9(2)17-15-13)7-10-4-3-5-11(14)6-10;1-8-12(13(9(2)17)16-15-8)7-10-3-5-11(14)6-4-10;1-8(16)13-12(9(2)17-15-13)7-10-3-5-11(14)6-4-10/h3-11H,12H2,1-2H3,(H,20,21);3-6H,7H2,1-2H3;3-6H,7H2,1-2H3,(H,15,16);3*3-6H,7H2,1-2H3;3-6H,7H2,1-2H3,(H,15,16);3-6H,7H2,1-2H3
InChIKeyGASYSDUZJBTZLC-UHFFFAOYSA-N
XLogP26.41
TPSA385.77 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002187.73
LogP ≤ 526.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze 4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone?
The IUPAC name of 4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone (CID 158199378) is 4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone.
What is the SMILES notation for 4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone?
The canonical SMILES for 4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone is CC(=O)c1n[nH]c(C)c1Cc1ccc(Br)cc1.CC(=O)c1n[nH]c(C)c1Cc1ccc(F)cc1.CC(=O)c1n[nH]c(C)c1Cc1ccc(Oc2ccccc2)cc1.CC(=O)c1noc(C)c1Cc1ccc(Br)cc1.CC(=O)c1noc(C)c1Cc1ccc(Br)cc1.CC(=O)c1noc(C)c1Cc1ccc(C#N)cc1.CC(=O)c1noc(C)c1Cc1ccc(F)cc1.CC(=O)c1noc(C)c1Cc1cccc(Br)c1.
What is the InChIKey of 4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone?
The InChIKey is GASYSDUZJBTZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2.C14H12N2O2.C13H13BrN2O.3C13H12BrNO2.C13H13FN2O.C13H12FNO2/c1-13-18(19(14(2)22)21-20-13)12-15-8-10-17(11-9-15)23-16-6-4-3-5-7-16;1-9(17)14-13(10(2)18-16-14)7-11-3-5-12(8-15)6-4-11;1-8-12(13(9(2)17)16-15-8)7-10-3-5-11(14)6-4-10;2*1-8(16)13-12(9(2)17-15-13)7-10-3-5-11(14)6-4-10;1-8(16)13-12(9(2)17-15-13)7-10-4-3-5-11(14)6-10;1-8-12(13(9(2)17)16-15-8)7-10-3-5-11(14)6-4-10;1-8(16)13-12(9(2)17-15-13)7-10-3-5-11(14)6-4-10/h3-11H,12H2,1-2H3,(H,20,21);3-6H,7H2,1-2H3;3-6H,7H2,1-2H3,(H,15,16);3*3-6H,7H2,1-2H3;3-6H,7H2,1-2H3,(H,15,16);3-6H,7H2,1-2H3.
What are the key properties of 4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone?
4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone has a molecular weight of 2187.73 g/mol, XLogP of 26.41, 26 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetyl-5-methyl-1,2-oxazol-4-yl)methyl]benzonitrile;1-[4-[(3-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;bis(1-[4-[(4-bromophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone);1-[4-[(4-bromophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazol-3-yl]ethanone;1-[4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-yl]ethanone;1-[5-methyl-4-[(4-phenoxyphenyl)methyl]-1H-pyrazol-3-yl]ethanone is sourced from PubChem (CID 158199378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).