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

C21H16FN3O3 — CID 24965998

IUPAC1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C21H16FN3O3/c1-24-10-15(9-23-24)13-6-7-14(18(22)8-13)11-25-12-17(21(27)28)20(26)16-4-2-3-5-19(16)25/h2-10,12H,11H2,1H3,(H,27,28)
InChIKeyPYBJDZMLARNEFE-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.29
Rot. Bonds4

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

1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 24965998) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID24965998
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4ccccc43)c(F)c2)cn1
InChIInChI=1S/C21H16FN3O3/c1-24-10-15(9-23-24)13-6-7-14(18(22)8-13)11-25-12-17(21(27)28)20(26)16-4-2-3-5-19(16)25/h2-10,12H,11H2,1H3,(H,27,28)
InChIKeyPYBJDZMLARNEFE-UHFFFAOYSA-N
XLogP3.29
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

Irloxacin
CID 65828
5-Fluoro-4-oxo-1-[(4-pyridin-3-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 24963516
5-fluoro-1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24963518
1-[[2-fluoro-4-(1H-pyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24966000
5-Fluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967069
5,8-Difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 44816721
5-Fluoro-1-[(2-methylindazol-5-yl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 46188031
8-Fluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 46232368
5-fluoro-1-[(1-methyl-1H-indazol-5-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 54581661
8-Fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225077
5-Fluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225111
5,8-Difluoro-1-[[5-(1-methylpyrazol-4-yl)-2-pyridinyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 46225112

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid (CID 24965998) is 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is Cn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4ccccc43)c(F)c2)cn1.
What is the InChIKey of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is PYBJDZMLARNEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-24-10-15(9-23-24)13-6-7-14(18(22)8-13)11-25-12-17(21(27)28)20(26)16-4-2-3-5-19(16)25/h2-10,12H,11H2,1H3,(H,27,28).
What are the key properties of 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid?
1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 377.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 24965998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).