2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid

C23H16N4O2S — CID 59179278

IUPAC2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1cnc2ccccc2c1
InChIInChI=1S/C23H16N4O2S/c1-14-20(15-7-3-2-4-8-15)26-27(23-25-19(13-30-23)22(28)29)21(14)17-11-16-9-5-6-10-18(16)24-12-17/h2-13H,1H3,(H,28,29)
InChIKeyHOJPZWKHMCSRNI-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.22
Rot. Bonds4

About 2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid

2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 59179278) has the molecular formula C23H16N4O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID59179278
Molecular FormulaC23H16N4O2S
Molecular Weight412.47 g/mol
Exact Mass412.10
IUPAC Name2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1cnc2ccccc2c1
InChIInChI=1S/C23H16N4O2S/c1-14-20(15-7-3-2-4-8-15)26-27(23-25-19(13-30-23)22(28)29)21(14)17-11-16-9-5-6-10-18(16)24-12-17/h2-13H,1H3,(H,28,29)
InChIKeyHOJPZWKHMCSRNI-UHFFFAOYSA-N
XLogP5.22
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid (CID 59179278) is 2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid is Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1cnc2ccccc2c1.
What is the InChIKey of 2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is HOJPZWKHMCSRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O2S/c1-14-20(15-7-3-2-4-8-15)26-27(23-25-19(13-30-23)22(28)29)21(14)17-11-16-9-5-6-10-18(16)24-12-17/h2-13H,1H3,(H,28,29).
What are the key properties of 2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid?
2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 412.47 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-3-phenyl-5-quinolin-3-ylpyrazol-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).