ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate

C42H36Cl2F8N6O8 — CID 160617625

IUPACethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F.CCOC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F
InChIInChI=1S/2C21H18ClF4N3O4/c2*1-3-32-19(30)15-16(14-12(22)5-4-6-13(14)23)28-33-17(15)11-9-27-29(18(11)21(24,25)26)10-7-20(2,31)8-10/h2*4-6,9-10,31H,3,7-8H2,1-2H3
InChIKeyRGHILAAEPHHVPB-UHFFFAOYSA-N
MW975.67 g/mol
LogP10.56
Rot. Bonds10

About ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate

ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate (PubChem CID 160617625) has the molecular formula C42H36Cl2F8N6O8 and a molecular weight of 975.67 g/mol. Its IUPAC name is ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
PubChem CID160617625
Molecular FormulaC42H36Cl2F8N6O8
Molecular Weight975.67 g/mol
Exact Mass974.18
IUPAC Nameethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F.CCOC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F
InChIInChI=1S/2C21H18ClF4N3O4/c2*1-3-32-19(30)15-16(14-12(22)5-4-6-13(14)23)28-33-17(15)11-9-27-29(18(11)21(24,25)26)10-7-20(2,31)8-10/h2*4-6,9-10,31H,3,7-8H2,1-2H3
InChIKeyRGHILAAEPHHVPB-UHFFFAOYSA-N
XLogP10.56
TPSA180.76 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.67
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

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
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
tert-butyl-[3-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrazin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
CID 154695855
methyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 88850127
propan-2-yl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate
CID 88853267
(2-chlorophenyl)hydrazine;ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate;ethyl 3-(2-chloro-6-fluorophenyl)-5-[(Z)-1-(dimethylamino)-4,4,4-trifluoro-3-oxobut-1-en-2-yl]-1,2-oxazole-4-carboxylate
CID 158621771
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-[4-[4-(2-chloro-6-fluorophenyl)-3-pyrazin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutan-1-ol
CID 154636050
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
2-[4-[3-(2-chloro-6-fluorophenyl)-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]butan-1-ol
CID 166464412

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate (CID 160617625) is ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate is CCOC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F.CCOC(=O)c1c(-c2c(F)cccc2Cl)noc1-c1cnn(C2CC(C)(O)C2)c1C(F)(F)F.
What is the InChIKey of ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
The InChIKey is RGHILAAEPHHVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18ClF4N3O4/c2*1-3-32-19(30)15-16(14-12(22)5-4-6-13(14)23)28-33-17(15)11-9-27-29(18(11)21(24,25)26)10-7-20(2,31)8-10/h2*4-6,9-10,31H,3,7-8H2,1-2H3.
What are the key properties of ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate?
ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate has a molecular weight of 975.67 g/mol, XLogP of 10.56, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-6-fluorophenyl)-5-[1-(3-hydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 160617625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).