2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid

C18H17N3O3 — CID 135355321

IUPAC2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid
SMILESCCc1cc(-c2cnn(-c3ccccc3C(=O)O)c2)cn(C)c1=O
InChIInChI=1S/C18H17N3O3/c1-3-12-8-13(10-20(2)17(12)22)14-9-19-21(11-14)16-7-5-4-6-15(16)18(23)24/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyYURVTQRJXIKOHC-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.50
Rot. Bonds4

About 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid

2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid (PubChem CID 135355321) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid
PubChem CID135355321
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid
SMILESCCc1cc(-c2cnn(-c3ccccc3C(=O)O)c2)cn(C)c1=O
InChIInChI=1S/C18H17N3O3/c1-3-12-8-13(10-20(2)17(12)22)14-9-19-21(11-14)16-7-5-4-6-15(16)18(23)24/h4-11H,3H2,1-2H3,(H,23,24)
InChIKeyYURVTQRJXIKOHC-UHFFFAOYSA-N
XLogP2.50
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid (CID 135355321) is 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid is CCc1cc(-c2cnn(-c3ccccc3C(=O)O)c2)cn(C)c1=O.
What is the InChIKey of 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid?
The InChIKey is YURVTQRJXIKOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-3-12-8-13(10-20(2)17(12)22)14-9-19-21(11-14)16-7-5-4-6-15(16)18(23)24/h4-11H,3H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid?
2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid has a molecular weight of 323.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-ethyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 135355321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).