1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid

C22H17FN4O3 — CID 110129647

IUPAC1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCn2cc(-c3ccncc3)c(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C22H17FN4O3/c23-18-4-1-16(2-5-18)21-19(15-7-9-24-10-8-15)14-27(25-21)12-11-26-13-17(22(29)30)3-6-20(26)28/h1-10,13-14H,11-12H2,(H,29,30)
InChIKeyCKDUVJYIYURDNI-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.31
Rot. Bonds6

About 1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid

1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 110129647) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is 1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid
PubChem CID110129647
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC Name1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCn2cc(-c3ccncc3)c(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C22H17FN4O3/c23-18-4-1-16(2-5-18)21-19(15-7-9-24-10-8-15)14-27(25-21)12-11-26-13-17(22(29)30)3-6-20(26)28/h1-10,13-14H,11-12H2,(H,29,30)
InChIKeyCKDUVJYIYURDNI-UHFFFAOYSA-N
XLogP3.31
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid (CID 110129647) is 1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CCn2cc(-c3ccncc3)c(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is CKDUVJYIYURDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c23-18-4-1-16(2-5-18)21-19(15-7-9-24-10-8-15)14-27(25-21)12-11-26-13-17(22(29)30)3-6-20(26)28/h1-10,13-14H,11-12H2,(H,29,30).
What are the key properties of 1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid?
1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 404.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-fluorophenyl)-4-pyridin-4-ylpyrazol-1-yl]ethyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 110129647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).