3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid

C18H9F4N5O3 — CID 123598377

IUPAC3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccncc2F)noc1-c1cnn(-c2ccncc2)c1C(F)(F)F
InChIInChI=1S/C18H9F4N5O3/c19-12-8-24-6-3-10(12)14-13(17(28)29)15(30-26-14)11-7-25-27(16(11)18(20,21)22)9-1-4-23-5-2-9/h1-8H,(H,28,29)
InChIKeyCUDXZVHNAHLVRB-UHFFFAOYSA-N
MW419.29 g/mol
LogP3.84
Rot. Bonds4

About 3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid

3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid (PubChem CID 123598377) has the molecular formula C18H9F4N5O3 and a molecular weight of 419.29 g/mol. Its IUPAC name is 3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
PubChem CID123598377
Molecular FormulaC18H9F4N5O3
Molecular Weight419.29 g/mol
Exact Mass419.06
IUPAC Name3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccncc2F)noc1-c1cnn(-c2ccncc2)c1C(F)(F)F
InChIInChI=1S/C18H9F4N5O3/c19-12-8-24-6-3-10(12)14-13(17(28)29)15(30-26-14)11-7-25-27(16(11)18(20,21)22)9-1-4-23-5-2-9/h1-8H,(H,28,29)
InChIKeyCUDXZVHNAHLVRB-UHFFFAOYSA-N
XLogP3.84
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-3-(2-fluorophenyl)-1,2-oxazole-4-carboxylic acid
CID 123415620
3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole
CID 123324387
3-(2-chloro-6-fluorophenyl)-5-[1-pyridin-2-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid
CID 123211367
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)-5-[1-(3-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carbothioic S-acid
CID 88850164
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-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
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-fluorophenyl)-5-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
CID 131954829
1-[4-(pyridine-4-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 75429394
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 3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid (CID 123598377) is 3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid is O=C(O)c1c(-c2ccncc2F)noc1-c1cnn(-c2ccncc2)c1C(F)(F)F.
What is the InChIKey of 3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is CUDXZVHNAHLVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F4N5O3/c19-12-8-24-6-3-10(12)14-13(17(28)29)15(30-26-14)11-7-25-27(16(11)18(20,21)22)9-1-4-23-5-2-9/h1-8H,(H,28,29).
What are the key properties of 3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid?
3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 419.29 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-pyridinyl)-5-[1-pyridin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 123598377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).