3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone

C114H128F2N8O16 — CID 158842140

IUPAC3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone
SMILESCC(=O)CCc1ccc(C)cc1.CC(=O)Cc1ccc(C)cc1.CC(=O)Cc1ccc(C)cc1.CC(=O)c1c[nH]ccc1=O.CC(=O)c1cc(F)ccc1O.CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(=O)c1ccccc1.CC(=O)c1cccnc1.CC(=O)c1ccn[nH]1.CC(=O)c1cnccn1.CCCC(C)=O.Cc1cc(-c2cc(F)ccc2O)n[nH]1
InChIInChI=1S/C11H14O.C10H9FN2O.2C10H12O.3C9H10O.C8H7FO2.C8H8O.C7H7NO2.C7H7NO.C6H6N2O.C5H6N2O.C5H10O/c1-9-3-6-11(7-4-9)8-5-10(2)12;1-6-4-9(13-12-6)8-5-7(11)2-3-10(8)14;2*1-8-3-5-10(6-4-8)7-9(2)11;3*1-7-3-5-9(6-4-7)8(2)10;1-5(10)7-4-6(9)2-3-8(7)11;1-7(9)8-5-3-2-4-6-8;1-5(9)6-4-8-3-2-7(6)10;1-6(9)7-3-2-4-8-5-7;1-5(9)6-4-7-2-3-8-6;1-4(8)5-2-3-6-7-5;1-3-4-5(2)6/h3-4,6-7H,5,8H2,1-2H3;2-5,14H,1H3,(H,12,13);2*3-6H,7H2,1-2H3;3*3-6H,1-2H3;2-4,11H,1H3;2-6H,1H3;2-4H,1H3,(H,8,10);2-5H,1H3;2-4H,1H3;2-3H,1H3,(H,6,7);3-4H2,1-2H3
InChIKeyIYJJZMFRSPHNRX-UHFFFAOYSA-N
MW1904.31 g/mol
LogP23.74
Rot. Bonds19

About 3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone

3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone (PubChem CID 158842140) has the molecular formula C114H128F2N8O16 and a molecular weight of 1904.31 g/mol. Its IUPAC name is 3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone.

Molecular Properties

Compound Name3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone
PubChem CID158842140
Molecular FormulaC114H128F2N8O16
Molecular Weight1904.31 g/mol
Exact Mass1902.94
IUPAC Name3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone
SMILESCC(=O)CCc1ccc(C)cc1.CC(=O)Cc1ccc(C)cc1.CC(=O)Cc1ccc(C)cc1.CC(=O)c1c[nH]ccc1=O.CC(=O)c1cc(F)ccc1O.CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(=O)c1ccccc1.CC(=O)c1cccnc1.CC(=O)c1ccn[nH]1.CC(=O)c1cnccn1.CCCC(C)=O.Cc1cc(-c2cc(F)ccc2O)n[nH]1
InChIInChI=1S/C11H14O.C10H9FN2O.2C10H12O.3C9H10O.C8H7FO2.C8H8O.C7H7NO2.C7H7NO.C6H6N2O.C5H6N2O.C5H10O/c1-9-3-6-11(7-4-9)8-5-10(2)12;1-6-4-9(13-12-6)8-5-7(11)2-3-10(8)14;2*1-8-3-5-10(6-4-8)7-9(2)11;3*1-7-3-5-9(6-4-7)8(2)10;1-5(10)7-4-6(9)2-3-8(7)11;1-7(9)8-5-3-2-4-6-8;1-5(9)6-4-8-3-2-7(6)10;1-6(9)7-3-2-4-8-5-7;1-5(9)6-4-7-2-3-8-6;1-4(8)5-2-3-6-7-5;1-3-4-5(2)6/h3-4,6-7H,5,8H2,1-2H3;2-5,14H,1H3,(H,12,13);2*3-6H,7H2,1-2H3;3*3-6H,1-2H3;2-4,11H,1H3;2-6H,1H3;2-4H,1H3,(H,8,10);2-5H,1H3;2-4H,1H3;2-3H,1H3,(H,6,7);3-4H2,1-2H3
InChIKeyIYJJZMFRSPHNRX-UHFFFAOYSA-N
XLogP23.74
TPSA391.26 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001904.31
LogP ≤ 523.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone?
The IUPAC name of 3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone (CID 158842140) is 3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone.
What is the SMILES notation for 3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone?
The canonical SMILES for 3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone is CC(=O)CCc1ccc(C)cc1.CC(=O)Cc1ccc(C)cc1.CC(=O)Cc1ccc(C)cc1.CC(=O)c1c[nH]ccc1=O.CC(=O)c1cc(F)ccc1O.CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.CC(=O)c1ccccc1.CC(=O)c1cccnc1.CC(=O)c1ccn[nH]1.CC(=O)c1cnccn1.CCCC(C)=O.Cc1cc(-c2cc(F)ccc2O)n[nH]1.
What is the InChIKey of 3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone?
The InChIKey is IYJJZMFRSPHNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C10H9FN2O.2C10H12O.3C9H10O.C8H7FO2.C8H8O.C7H7NO2.C7H7NO.C6H6N2O.C5H6N2O.C5H10O/c1-9-3-6-11(7-4-9)8-5-10(2)12;1-6-4-9(13-12-6)8-5-7(11)2-3-10(8)14;2*1-8-3-5-10(6-4-8)7-9(2)11;3*1-7-3-5-9(6-4-7)8(2)10;1-5(10)7-4-6(9)2-3-8(7)11;1-7(9)8-5-3-2-4-6-8;1-5(9)6-4-8-3-2-7(6)10;1-6(9)7-3-2-4-8-5-7;1-5(9)6-4-7-2-3-8-6;1-4(8)5-2-3-6-7-5;1-3-4-5(2)6/h3-4,6-7H,5,8H2,1-2H3;2-5,14H,1H3,(H,12,13);2*3-6H,7H2,1-2H3;3*3-6H,1-2H3;2-4,11H,1H3;2-6H,1H3;2-4H,1H3,(H,8,10);2-5H,1H3;2-4H,1H3;2-3H,1H3,(H,6,7);3-4H2,1-2H3.
What are the key properties of 3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone?
3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone has a molecular weight of 1904.31 g/mol, XLogP of 23.74, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1H-pyridin-4-one;1-(5-fluoro-2-hydroxyphenyl)ethanone;4-fluoro-2-(5-methyl-1H-pyrazol-3-yl)phenol;4-(4-methylphenyl)butan-2-one;tris(1-(4-methylphenyl)ethanone);bis(1-(4-methylphenyl)propan-2-one);pentan-2-one;1-phenylethanone;1-pyrazin-2-ylethanone;1-(1H-pyrazol-5-yl)ethanone;1-pyridin-3-ylethanone is sourced from PubChem (CID 158842140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).