8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid

C20H15FN4O3 — CID 46225077

IUPAC8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cn1
InChIInChI=1S/C20H15FN4O3/c1-24-9-13(8-23-24)12-5-6-14(22-7-12)10-25-11-16(20(27)28)19(26)15-3-2-4-17(21)18(15)25/h2-9,11H,10H2,1H3,(H,27,28)
InChIKeyJMVZIJPOVHYPOC-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.68
Rot. Bonds4

About 8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid

8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 46225077) has the molecular formula C20H15FN4O3 and a molecular weight of 378.36 g/mol. Its IUPAC name is 8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID46225077
Molecular FormulaC20H15FN4O3
Molecular Weight378.36 g/mol
Exact Mass378.11
IUPAC Name8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cn1
InChIInChI=1S/C20H15FN4O3/c1-24-9-13(8-23-24)12-5-6-14(22-7-12)10-25-11-16(20(27)28)19(26)15-3-2-4-17(21)18(15)25/h2-9,11H,10H2,1H3,(H,27,28)
InChIKeyJMVZIJPOVHYPOC-UHFFFAOYSA-N
XLogP2.68
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 46225077) is 8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid is Cn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4cccc(F)c43)nc2)cn1.
What is the InChIKey of 8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JMVZIJPOVHYPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O3/c1-24-9-13(8-23-24)12-5-6-14(22-7-12)10-25-11-16(20(27)28)19(26)15-3-2-4-17(21)18(15)25/h2-9,11H,10H2,1H3,(H,27,28).
What are the key properties of 8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid?
8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 378.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 46225077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).