2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid

C16H12F3N3O2S — CID 1472821

IUPAC2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(C(F)(F)F)n(-c2nc(-c3ccccc3)c(CC(=O)O)s2)n1
InChIInChI=1S/C16H12F3N3O2S/c1-9-7-12(16(17,18)19)22(21-9)15-20-14(10-5-3-2-4-6-10)11(25-15)8-13(23)24/h2-7H,8H2,1H3,(H,23,24)
InChIKeyWSOPRNHDAVUOMT-UHFFFAOYSA-N
MW367.35 g/mol
LogP3.95
Rot. Bonds4

About 2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid

2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 1472821) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
PubChem CID1472821
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
SMILESCc1cc(C(F)(F)F)n(-c2nc(-c3ccccc3)c(CC(=O)O)s2)n1
InChIInChI=1S/C16H12F3N3O2S/c1-9-7-12(16(17,18)19)22(21-9)15-20-14(10-5-3-2-4-6-10)11(25-15)8-13(23)24/h2-7H,8H2,1H3,(H,23,24)
InChIKeyWSOPRNHDAVUOMT-UHFFFAOYSA-N
XLogP3.95
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid (CID 1472821) is 2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid is Cc1cc(C(F)(F)F)n(-c2nc(-c3ccccc3)c(CC(=O)O)s2)n1.
What is the InChIKey of 2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is WSOPRNHDAVUOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c1-9-7-12(16(17,18)19)22(21-9)15-20-14(10-5-3-2-4-6-10)11(25-15)8-13(23)24/h2-7H,8H2,1H3,(H,23,24).
What are the key properties of 2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 367.35 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-4-phenyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 1472821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).