6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane

C32H40ClN3O5 — CID 145200910

IUPAC6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane
SMILESCC.CC(=O)c1cccc(Cl)c1.CCCCc1[nH]c(=O)c(C2=NN=C(CC)C2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C22H27N3O4.C8H7ClO.C2H6/c1-5-7-9-14-18(20-16(28-3)10-8-11-17(20)29-4)21(26)19(22(27)23-14)15-12-13(6-2)24-25-15;1-6(10)7-3-2-4-8(9)5-7;1-2/h8,10-11H,5-7,9,12H2,1-4H3,(H2,23,26,27);2-5H,1H3;1-2H3
InChIKeyQKVPHIRCPLQWQH-UHFFFAOYSA-N
MW582.14 g/mol
LogP7.63
Rot. Bonds9

About 6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane

6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane (PubChem CID 145200910) has the molecular formula C32H40ClN3O5 and a molecular weight of 582.14 g/mol. Its IUPAC name is 6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane.

Molecular Properties

Compound Name6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane
PubChem CID145200910
Molecular FormulaC32H40ClN3O5
Molecular Weight582.14 g/mol
Exact Mass581.27
IUPAC Name6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane
SMILESCC.CC(=O)c1cccc(Cl)c1.CCCCc1[nH]c(=O)c(C2=NN=C(CC)C2)c(O)c1-c1c(OC)cccc1OC
InChIInChI=1S/C22H27N3O4.C8H7ClO.C2H6/c1-5-7-9-14-18(20-16(28-3)10-8-11-17(20)29-4)21(26)19(22(27)23-14)15-12-13(6-2)24-25-15;1-6(10)7-3-2-4-8(9)5-7;1-2/h8,10-11H,5-7,9,12H2,1-4H3,(H2,23,26,27);2-5H,1H3;1-2H3
InChIKeyQKVPHIRCPLQWQH-UHFFFAOYSA-N
XLogP7.63
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.14
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one
CID 145200862
N-[[5-[6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]-4H-pyrazol-3-yl]methyl]benzamide
CID 145200726
N-butyl-2-[5-[6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]-4H-pyrazol-3-yl]acetamide
CID 145200759
6-butyl-3-[4-(3-chlorophenyl)piperidine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 129032002
3-(benzenesulfonyl)-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 146222359
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridine-3-carbaldehyde
CID 146342580
6-butyl-3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106167
6-butyl-3-[5-[2-(4-chlorophenyl)-2-methylpropyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106225
6-butyl-5-(2,6-dimethoxyphenyl)-3-[4-(3-fluorobenzoyl)piperazine-1-carbonyl]-4-hydroxy-1H-pyridin-2-one
CID 129032147
6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106228
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-(1-phenylethenyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 145296579
6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxy-1H-pyridin-2-one;1-methylpyrrolidine-2,4-dione
CID 145200678

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane?
The IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane (CID 145200910) is 6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane.
What is the SMILES notation for 6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane?
The canonical SMILES for 6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane is CC.CC(=O)c1cccc(Cl)c1.CCCCc1[nH]c(=O)c(C2=NN=C(CC)C2)c(O)c1-c1c(OC)cccc1OC.
What is the InChIKey of 6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane?
The InChIKey is QKVPHIRCPLQWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.C8H7ClO.C2H6/c1-5-7-9-14-18(20-16(28-3)10-8-11-17(20)29-4)21(26)19(22(27)23-14)15-12-13(6-2)24-25-15;1-6(10)7-3-2-4-8(9)5-7;1-2/h8,10-11H,5-7,9,12H2,1-4H3,(H2,23,26,27);2-5H,1H3;1-2H3.
What are the key properties of 6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane?
6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane has a molecular weight of 582.14 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-4H-pyrazol-3-yl)-4-hydroxy-1H-pyridin-2-one;1-(3-chlorophenyl)ethanone;ethane is sourced from PubChem (CID 145200910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).