3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid

C19H9ClF4N4O3 — CID 123211367

IUPAC3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccccn2)c1C(F)(F)F
InChIInChI=1S/C19H9ClF4N4O3/c20-10-4-3-5-11(21)13(10)15-14(18(29)30)16(31-27-15)9-8-26-28(17(9)19(22,23)24)12-6-1-2-7-25-12/h1-8H,(H,29,30)
InChIKeyVEKNZWUBSBCEDA-UHFFFAOYSA-N
MW452.75 g/mol
LogP5.10
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid

3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid (PubChem CID 123211367) has the molecular formula C19H9ClF4N4O3 and a molecular weight of 452.75 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
PubChem CID123211367
Molecular FormulaC19H9ClF4N4O3
Molecular Weight452.75 g/mol
Exact Mass452.03
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccccn2)c1C(F)(F)F
InChIInChI=1S/C19H9ClF4N4O3/c20-10-4-3-5-11(21)13(10)15-14(18(29)30)16(31-27-15)9-8-26-28(17(9)19(22,23)24)12-6-1-2-7-25-12/h1-8H,(H,29,30)
InChIKeyVEKNZWUBSBCEDA-UHFFFAOYSA-N
XLogP5.10
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

S-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate;2,3,3,4-tetramethylpentane
CID 171556579
3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid
CID 88850164
propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 88853267
5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 123415620
methyl 3-(2-chloro-6-fluorophenyl)-5-[1-[3-(4-chlorophenyl)-4-methoxycarbonyl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 86668513
methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 88850127
O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
CID 123150787
O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
CID 123421303
3-(2-chloro-6-fluorophenyl)-N-diazenyl-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxamide
CID 137037060
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]methanetriol
CID 169239043
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione
CID 88850364
ethyl 5-[1-(2-acetamidophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate;ethyl 5-[1-(2-aminophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-chloro-6-fluorophenyl)-1,2-oxazole-4-carboxylate
CID 158152717

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid (CID 123211367) is 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid is O=C(O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(-c2ccccn2)c1C(F)(F)F.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is VEKNZWUBSBCEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF4N4O3/c20-10-4-3-5-11(21)13(10)15-14(18(29)30)16(31-27-15)9-8-26-28(17(9)19(22,23)24)12-6-1-2-7-25-12/h1-8H,(H,29,30).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid?
3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 452.75 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 123211367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).