2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid

C19H17F2N3O3 — CID 177088639

IUPAC2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cn2ccc(C)n2)cc(=O)c(C(=O)O)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3O3/c1-3-24-13(10-23-7-6-11(2)22-23)9-16(25)17(19(26)27)18(24)12-4-5-14(20)15(21)8-12/h4-9H,3,10H2,1-2H3,(H,26,27)
InChIKeyOHYHDIHGYTUDHO-UHFFFAOYSA-N
MW373.36 g/mol
LogP3.06
Rot. Bonds5

About 2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid

2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 177088639) has the molecular formula C19H17F2N3O3 and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid
PubChem CID177088639
Molecular FormulaC19H17F2N3O3
Molecular Weight373.36 g/mol
Exact Mass373.12
IUPAC Name2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cn2ccc(C)n2)cc(=O)c(C(=O)O)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3O3/c1-3-24-13(10-23-7-6-11(2)22-23)9-16(25)17(19(26)27)18(24)12-4-5-14(20)15(21)8-12/h4-9H,3,10H2,1-2H3,(H,26,27)
InChIKeyOHYHDIHGYTUDHO-UHFFFAOYSA-N
XLogP3.06
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid (CID 177088639) is 2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid is CCn1c(Cn2ccc(C)n2)cc(=O)c(C(=O)O)c1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is OHYHDIHGYTUDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O3/c1-3-24-13(10-23-7-6-11(2)22-23)9-16(25)17(19(26)27)18(24)12-4-5-14(20)15(21)8-12/h4-9H,3,10H2,1-2H3,(H,26,27).
What are the key properties of 2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid?
2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 373.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-ethyl-6-[(3-methylpyrazol-1-yl)methyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 177088639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).