2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid

C22H18FN3O2 — CID 53495541

IUPAC2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid
SMILESCc1ccc(C)c(-n2ncc(-c3cc(C(=O)O)c4cc(F)ccc4n3)c2C)c1
InChIInChI=1S/C22H18FN3O2/c1-12-4-5-13(2)21(8-12)26-14(3)18(11-24-26)20-10-17(22(27)28)16-9-15(23)6-7-19(16)25-20/h4-11H,1-3H3,(H,27,28)
InChIKeyYHZJQNGTELBNIW-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.85
Rot. Bonds3

About 2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid

2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid (PubChem CID 53495541) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid
PubChem CID53495541
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid
SMILESCc1ccc(C)c(-n2ncc(-c3cc(C(=O)O)c4cc(F)ccc4n3)c2C)c1
InChIInChI=1S/C22H18FN3O2/c1-12-4-5-13(2)21(8-12)26-14(3)18(11-24-26)20-10-17(22(27)28)16-9-15(23)6-7-19(16)25-20/h4-11H,1-3H3,(H,27,28)
InChIKeyYHZJQNGTELBNIW-UHFFFAOYSA-N
XLogP4.85
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid?
The IUPAC name of 2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid (CID 53495541) is 2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid?
The canonical SMILES for 2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid is Cc1ccc(C)c(-n2ncc(-c3cc(C(=O)O)c4cc(F)ccc4n3)c2C)c1.
What is the InChIKey of 2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid?
The InChIKey is YHZJQNGTELBNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-12-4-5-13(2)21(8-12)26-14(3)18(11-24-26)20-10-17(22(27)28)16-9-15(23)6-7-19(16)25-20/h4-11H,1-3H3,(H,27,28).
What are the key properties of 2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid?
2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid has a molecular weight of 375.40 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-6-fluoroquinoline-4-carboxylic acid is sourced from PubChem (CID 53495541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).