6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

C23H19BrFN3O3 — CID 71595933

IUPAC6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCc1nn(Cc2ccc3c(c2)c(=O)c(C(=O)O)cn3Cc2ccc(F)cc2)c(C)c1Br
InChIInChI=1S/C23H19BrFN3O3/c1-13-21(24)14(2)28(26-13)11-16-5-8-20-18(9-16)22(29)19(23(30)31)12-27(20)10-15-3-6-17(25)7-4-15/h3-9,12H,10-11H2,1-2H3,(H,30,31)
InChIKeyLOZKTQONELVSOL-UHFFFAOYSA-N
MW484.33 g/mol
LogP4.51
Rot. Bonds5

About 6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid

6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 71595933) has the molecular formula C23H19BrFN3O3 and a molecular weight of 484.33 g/mol. Its IUPAC name is 6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID71595933
Molecular FormulaC23H19BrFN3O3
Molecular Weight484.33 g/mol
Exact Mass483.06
IUPAC Name6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
SMILESCc1nn(Cc2ccc3c(c2)c(=O)c(C(=O)O)cn3Cc2ccc(F)cc2)c(C)c1Br
InChIInChI=1S/C23H19BrFN3O3/c1-13-21(24)14(2)28(26-13)11-16-5-8-20-18(9-16)22(29)19(23(30)31)12-27(20)10-15-3-6-17(25)7-4-15/h3-9,12H,10-11H2,1-2H3,(H,30,31)
InChIKeyLOZKTQONELVSOL-UHFFFAOYSA-N
XLogP4.51
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880971
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium
CID 91865856
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-2-methoxybenzoic acid
CID 65339469
6-fluoro-4-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]quinoline-3-carboxylic acid
CID 56771912
1-[(4-bromophenyl)methyl]-7-(diethylamino)-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 94674233
6-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carbohydrazide
CID 97032790
ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 94674240
7-bromo-1-[(2,6-difluorophenyl)methyl]-6-methyl-4-oxoquinoline-3-carboxylic acid
CID 23505912
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269

Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid (CID 71595933) is 6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is Cc1nn(Cc2ccc3c(c2)c(=O)c(C(=O)O)cn3Cc2ccc(F)cc2)c(C)c1Br.
What is the InChIKey of 6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is LOZKTQONELVSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN3O3/c1-13-21(24)14(2)28(26-13)11-16-5-8-20-18(9-16)22(29)19(23(30)31)12-27(20)10-15-3-6-17(25)7-4-15/h3-9,12H,10-11H2,1-2H3,(H,30,31).
What are the key properties of 6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid?
6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 484.33 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71595933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).