2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

C21H18N4O3S — CID 59179288

IUPAC2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C)c(-c3ccccc3)nn2-c2nc(C(=O)O)cs2)c(C)n1
InChIInChI=1S/C21H18N4O3S/c1-12-18(14-7-5-4-6-8-14)24-25(21-23-16(11-29-21)20(26)27)19(12)15-9-10-17(28-3)22-13(15)2/h4-11H,1-3H3,(H,26,27)
InChIKeyHFTPCYOAWFHTLU-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.38
Rot. Bonds5

About 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59179288) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59179288
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1ccc(-c2c(C)c(-c3ccccc3)nn2-c2nc(C(=O)O)cs2)c(C)n1
InChIInChI=1S/C21H18N4O3S/c1-12-18(14-7-5-4-6-8-14)24-25(21-23-16(11-29-21)20(26)27)19(12)15-9-10-17(28-3)22-13(15)2/h4-11H,1-3H3,(H,26,27)
InChIKeyHFTPCYOAWFHTLU-UHFFFAOYSA-N
XLogP4.38
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 59179288) is 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is COc1ccc(-c2c(C)c(-c3ccccc3)nn2-c2nc(C(=O)O)cs2)c(C)n1.
What is the InChIKey of 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HFTPCYOAWFHTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-12-18(14-7-5-4-6-8-14)24-25(21-23-16(11-29-21)20(26)27)19(12)15-9-10-17(28-3)22-13(15)2/h4-11H,1-3H3,(H,26,27).
What are the key properties of 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 406.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-methoxy-2-methyl-3-pyridinyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).