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

C20H13F2N3O2S — CID 59179271

IUPAC2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C20H13F2N3O2S/c1-11-17(12-5-3-2-4-6-12)24-25(20-23-16(10-28-20)19(26)27)18(11)13-7-8-14(21)15(22)9-13/h2-10H,1H3,(H,26,27)
InChIKeyHTYTYCFDRHAZFY-UHFFFAOYSA-N
MW397.41 g/mol
LogP4.95
Rot. Bonds4

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

2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59179271) has the molecular formula C20H13F2N3O2S and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID59179271
Molecular FormulaC20H13F2N3O2S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccc(F)c(F)c1
InChIInChI=1S/C20H13F2N3O2S/c1-11-17(12-5-3-2-4-6-12)24-25(20-23-16(10-28-20)19(26)27)18(11)13-7-8-14(21)15(22)9-13/h2-10H,1H3,(H,26,27)
InChIKeyHTYTYCFDRHAZFY-UHFFFAOYSA-N
XLogP4.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 59179271) is 2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccc(F)c(F)c1.
What is the InChIKey of 2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HTYTYCFDRHAZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O2S/c1-11-17(12-5-3-2-4-6-12)24-25(20-23-16(10-28-20)19(26)27)18(11)13-7-8-14(21)15(22)9-13/h2-10H,1H3,(H,26,27).
What are the key properties of 2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 397.41 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-difluorophenyl)-4-methyl-3-phenylpyrazol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59179271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).