[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C17H14ClFN4O4 — CID 16592940

IUPAC[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)on1
InChIInChI=1S/C17H14ClFN4O4/c1-9-7-14(27-22-9)20-13(24)8-26-17(25)15-10(2)21-23(16(15)18)12-5-3-11(19)4-6-12/h3-7H,8H2,1-2H3,(H,20,24)
InChIKeyHLXKZDNZEGGCBY-UHFFFAOYSA-N
MW392.77 g/mol
LogP3.07
Rot. Bonds5

About [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 16592940) has the molecular formula C17H14ClFN4O4 and a molecular weight of 392.77 g/mol. Its IUPAC name is [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID16592940
Molecular FormulaC17H14ClFN4O4
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC Name[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)on1
InChIInChI=1S/C17H14ClFN4O4/c1-9-7-14(27-22-9)20-13(24)8-26-17(25)15-10(2)21-23(16(15)18)12-5-3-11(19)4-6-12/h3-7H,8H2,1-2H3,(H,20,24)
InChIKeyHLXKZDNZEGGCBY-UHFFFAOYSA-N
XLogP3.07
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 16592940) is [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is Cc1cc(NC(=O)COC(=O)c2c(C)nn(-c3ccc(F)cc3)c2Cl)on1.
What is the InChIKey of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is HLXKZDNZEGGCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O4/c1-9-7-14(27-22-9)20-13(24)8-26-17(25)15-10(2)21-23(16(15)18)12-5-3-11(19)4-6-12/h3-7H,8H2,1-2H3,(H,20,24).
What are the key properties of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 392.77 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 16592940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).