6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid

C20H13BrClN3O2 — CID 53495399

IUPAC6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C20H13BrClN3O2/c1-11-17(10-23-25(11)14-4-2-3-13(22)8-14)19-9-16(20(26)27)15-7-12(21)5-6-18(15)24-19/h2-10H,1H3,(H,26,27)
InChIKeyWFTGJAPOOKCHHM-UHFFFAOYSA-N
MW442.70 g/mol
LogP5.51
Rot. Bonds3

About 6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid

6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid (PubChem CID 53495399) has the molecular formula C20H13BrClN3O2 and a molecular weight of 442.70 g/mol. Its IUPAC name is 6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid
PubChem CID53495399
Molecular FormulaC20H13BrClN3O2
Molecular Weight442.70 g/mol
Exact Mass440.99
IUPAC Name6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C20H13BrClN3O2/c1-11-17(10-23-25(11)14-4-2-3-13(22)8-14)19-9-16(20(26)27)15-7-12(21)5-6-18(15)24-19/h2-10H,1H3,(H,26,27)
InChIKeyWFTGJAPOOKCHHM-UHFFFAOYSA-N
XLogP5.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.70
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid
CID 58487625
6-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 3972728
6-bromo-2-(2-methylphenyl)quinoline-4-carboxylic acid
CID 3972726
6-bromo-2-(2-bromophenyl)quinoline-4-carboxylic acid
CID 994225
7-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 4504347
6-bromo-2-(2-methyl-5-phenyl-1H-pyrrol-3-yl)quinoline-4-carboxylic acid
CID 58487630
6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]-N-[(1R)-1-phenylethyl]quinoline-4-carboxamide
CID 92869410
6-methyl-2-[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]-N-(1-phenylethyl)quinoline-4-carboxamide
CID 46323602
6-bromo-2-(2-chlorophenyl)quinoline-4-carbonyl chloride
CID 46779275
N-(5-bromo-2-methoxyphenyl)-1-(3-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 55905390
6-bromo-2-pyridin-3-ylquinoline-4-carboxylic acid
CID 694704
1-(3-chlorophenyl)-5-methoxypyrazole-4-carboxylic acid
CID 115069036

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid (CID 53495399) is 6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid is Cc1c(-c2cc(C(=O)O)c3cc(Br)ccc3n2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid?
The InChIKey is WFTGJAPOOKCHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN3O2/c1-11-17(10-23-25(11)14-4-2-3-13(22)8-14)19-9-16(20(26)27)15-7-12(21)5-6-18(15)24-19/h2-10H,1H3,(H,26,27).
What are the key properties of 6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid?
6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid has a molecular weight of 442.70 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 53495399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).