2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate

C18H18FN3O2S — CID 172826228

IUPAC2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate
SMILESCC(C)(C)n1ncc(-[s+]2cnc(CC(=O)[O-])c2)c1-c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O2S/c1-18(2,3)22-17(12-4-6-13(19)7-5-12)15(9-21-22)25-10-14(20-11-25)8-16(23)24/h4-7,9-11H,8H2,1-3H3
InChIKeyUWZPQQHUPGNQSI-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.87
Rot. Bonds4

About 2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate

2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate (PubChem CID 172826228) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate.

Molecular Properties

Compound Name2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate
PubChem CID172826228
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Name2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate
SMILESCC(C)(C)n1ncc(-[s+]2cnc(CC(=O)[O-])c2)c1-c1ccc(F)cc1
InChIInChI=1S/C18H18FN3O2S/c1-18(2,3)22-17(12-4-6-13(19)7-5-12)15(9-21-22)25-10-14(20-11-25)8-16(23)24/h4-7,9-11H,8H2,1-3H3
InChIKeyUWZPQQHUPGNQSI-UHFFFAOYSA-N
XLogP2.87
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole
CID 130297486
ethyl 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
CID 86721181
2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 86721189
2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetic acid;2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-thiomorpholin-4-ylethanone
CID 159793263
N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide
CID 90184596
2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(3-imidazol-1-ylphenyl)acetamide
CID 86721293
2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-5-yl]-N-(oxan-4-ylmethyl)acetamide
CID 90184521
(1-tert-butyl-5-phenylpyrazol-4-yl)methanamine
CID 61368911
1-tert-butyl-5-(4-fluorophenyl)-N-(3-phenoxyphenyl)pyrazole-4-carboxamide
CID 143451908
1-tert-butyl-5-(4-fluorophenyl)-N-[1-(5,5,6,6,6-pentafluorohexyl)indol-6-yl]pyrazole-4-carboxamide
CID 143452031
5-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]indol-1-yl]pentanoic acid
CID 143452106
5-(4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 86721229

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate?
The IUPAC name of 2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate (CID 172826228) is 2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate.
What is the SMILES notation for 2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate?
The canonical SMILES for 2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate is CC(C)(C)n1ncc(-[s+]2cnc(CC(=O)[O-])c2)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate?
The InChIKey is UWZPQQHUPGNQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-18(2,3)22-17(12-4-6-13(19)7-5-12)15(9-21-22)25-10-14(20-11-25)8-16(23)24/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate?
2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate has a molecular weight of 359.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-1-ium-4-yl]acetate is sourced from PubChem (CID 172826228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).