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

C20H10ClF4N3O3 — CID 123415620

IUPAC5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C20H10ClF4N3O3/c21-10-4-3-5-11(8-10)28-18(20(23,24)25)13(9-26-28)17-15(19(29)30)16(27-31-17)12-6-1-2-7-14(12)22/h1-9H,(H,29,30)
InChIKeyGTFASRZLWSRRIS-UHFFFAOYSA-N
MW451.76 g/mol
LogP5.70
Rot. Bonds4

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

5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 123415620) has the molecular formula C20H10ClF4N3O3 and a molecular weight of 451.76 g/mol. Its IUPAC name is 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID123415620
Molecular FormulaC20H10ClF4N3O3
Molecular Weight451.76 g/mol
Exact Mass451.03
IUPAC Name5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2F)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F
InChIInChI=1S/C20H10ClF4N3O3/c21-10-4-3-5-11(8-10)28-18(20(23,24)25)13(9-26-28)17-15(19(29)30)16(27-31-17)12-6-1-2-7-14(12)22/h1-9H,(H,29,30)
InChIKeyGTFASRZLWSRRIS-UHFFFAOYSA-N
XLogP5.70
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]methanetriol
CID 169239043
3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
CID 123598377
O-methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioate
CID 123150787
3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid
CID 88850164
3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
CID 123211367
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]-4-[dideuterio(trideuteriomethoxy)methyl]-1,2-oxazole
CID 176842434
3-(2-chloro-6-fluorophenyl)-5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-4-(4,5-dideuterio-1,3-thiazol-2-yl)-1,2-oxazole
CID 176842442
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-morpholin-4-ylmethanethione
CID 88850364
3-(2-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
CID 131954829
[3-(2-chloro-6-fluorophenyl)-5-[1-(3-chloro-5-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-propan-2-yloxymethanediol
CID 169239013
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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid (CID 123415620) is 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid is O=C(O)c1c(-c2ccccc2F)noc1-c1cnn(-c2cccc(Cl)c2)c1C(F)(F)F.
What is the InChIKey of 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is GTFASRZLWSRRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF4N3O3/c21-10-4-3-5-11(8-10)28-18(20(23,24)25)13(9-26-28)17-15(19(29)30)16(27-31-17)12-6-1-2-7-14(12)22/h1-9H,(H,29,30).
What are the key properties of 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid?
5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 451.76 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 123415620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).