6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid

C21H15Cl2N3O2 — CID 58487625

IUPAC6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid
SMILESCc1ccc(Cl)cc1-n1ncc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)c1C
InChIInChI=1S/C21H15Cl2N3O2/c1-11-3-4-14(23)8-20(11)26-12(2)17(10-24-26)19-9-16(21(27)28)15-7-13(22)5-6-18(15)25-19/h3-10H,1-2H3,(H,27,28)
InChIKeyYRSRSOOHGCPKBB-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.71
Rot. Bonds3

About 6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid

6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid (PubChem CID 58487625) has the molecular formula C21H15Cl2N3O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is 6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid
PubChem CID58487625
Molecular FormulaC21H15Cl2N3O2
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid
SMILESCc1ccc(Cl)cc1-n1ncc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)c1C
InChIInChI=1S/C21H15Cl2N3O2/c1-11-3-4-14(23)8-20(11)26-12(2)17(10-24-26)19-9-16(21(27)28)15-7-13(22)5-6-18(15)25-19/h3-10H,1-2H3,(H,27,28)
InChIKeyYRSRSOOHGCPKBB-UHFFFAOYSA-N
XLogP5.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid (CID 58487625) is 6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid is Cc1ccc(Cl)cc1-n1ncc(-c2cc(C(=O)O)c3cc(Cl)ccc3n2)c1C.
What is the InChIKey of 6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid?
The InChIKey is YRSRSOOHGCPKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2/c1-11-3-4-14(23)8-20(11)26-12(2)17(10-24-26)19-9-16(21(27)28)15-7-13(22)5-6-18(15)25-19/h3-10H,1-2H3,(H,27,28).
What are the key properties of 6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid?
6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid has a molecular weight of 412.28 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 58487625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).