ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate

C23H18ClFN4O4 — CID 60575358

IUPACethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(NC(=O)c3c(-c4c(F)cccc4Cl)noc3C)cc2)n1
InChIInChI=1S/C23H18ClFN4O4/c1-3-32-23(31)18-11-12-29(27-18)15-9-7-14(8-10-15)26-22(30)19-13(2)33-28-21(19)20-16(24)5-4-6-17(20)25/h4-12H,3H2,1-2H3,(H,26,30)
InChIKeyWXGPJZYCQHNZQM-UHFFFAOYSA-N
MW468.87 g/mol
LogP5.06
Rot. Bonds6

About ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 60575358) has the molecular formula C23H18ClFN4O4 and a molecular weight of 468.87 g/mol. Its IUPAC name is ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID60575358
Molecular FormulaC23H18ClFN4O4
Molecular Weight468.87 g/mol
Exact Mass468.10
IUPAC Nameethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2ccc(NC(=O)c3c(-c4c(F)cccc4Cl)noc3C)cc2)n1
InChIInChI=1S/C23H18ClFN4O4/c1-3-32-23(31)18-11-12-29(27-18)15-9-7-14(8-10-15)26-22(30)19-13(2)33-28-21(19)20-16(24)5-4-6-17(20)25/h4-12H,3H2,1-2H3,(H,26,30)
InChIKeyWXGPJZYCQHNZQM-UHFFFAOYSA-N
XLogP5.06
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.87
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate (CID 60575358) is ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2ccc(NC(=O)c3c(-c4c(F)cccc4Cl)noc3C)cc2)n1.
What is the InChIKey of ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is WXGPJZYCQHNZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O4/c1-3-32-23(31)18-11-12-29(27-18)15-9-7-14(8-10-15)26-22(30)19-13(2)33-28-21(19)20-16(24)5-4-6-17(20)25/h4-12H,3H2,1-2H3,(H,26,30).
What are the key properties of ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 468.87 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 60575358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).