2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid

C22H23Cl2N3O3 — CID 170604712

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2ccn(CC(C)C)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O3/c1-4-27-16(10-15-7-8-26(25-15)12-13(2)3)11-19(28)20(22(29)30)21(27)14-5-6-17(23)18(24)9-14/h5-9,11,13H,4,10,12H2,1-3H3,(H,29,30)
InChIKeyKTRZVTQWWGEXBW-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.98
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid

2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 170604712) has the molecular formula C22H23Cl2N3O3 and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid
PubChem CID170604712
Molecular FormulaC22H23Cl2N3O3
Molecular Weight448.35 g/mol
Exact Mass447.11
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2ccn(CC(C)C)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H23Cl2N3O3/c1-4-27-16(10-15-7-8-26(25-15)12-13(2)3)11-19(28)20(22(29)30)21(27)14-5-6-17(23)18(24)9-14/h5-9,11,13H,4,10,12H2,1-3H3,(H,29,30)
InChIKeyKTRZVTQWWGEXBW-UHFFFAOYSA-N
XLogP4.98
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid (CID 170604712) is 2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid is CCn1c(Cc2ccn(CC(C)C)n2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is KTRZVTQWWGEXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3/c1-4-27-16(10-15-7-8-26(25-15)12-13(2)3)11-19(28)20(22(29)30)21(27)14-5-6-17(23)18(24)9-14/h5-9,11,13H,4,10,12H2,1-3H3,(H,29,30).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 448.35 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-ethyl-6-[[1-(2-methylpropyl)pyrazol-3-yl]methyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170604712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).