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

C16H12ClFN4O4 — CID 16592941

IUPAC[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)Nc1ccon1
InChIInChI=1S/C16H12ClFN4O4/c1-9-14(15(17)22(20-9)11-4-2-10(18)3-5-11)16(24)25-8-13(23)19-12-6-7-26-21-12/h2-7H,8H2,1H3,(H,19,21,23)
InChIKeyYFQUNOGCIVGDRK-UHFFFAOYSA-N
MW378.75 g/mol
LogP2.76
Rot. Bonds5

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

[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 16592941) has the molecular formula C16H12ClFN4O4 and a molecular weight of 378.75 g/mol. Its IUPAC name is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID16592941
Molecular FormulaC16H12ClFN4O4
Molecular Weight378.75 g/mol
Exact Mass378.05
IUPAC Name[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)Nc1ccon1
InChIInChI=1S/C16H12ClFN4O4/c1-9-14(15(17)22(20-9)11-4-2-10(18)3-5-11)16(24)25-8-13(23)19-12-6-7-26-21-12/h2-7H,8H2,1H3,(H,19,21,23)
InChIKeyYFQUNOGCIVGDRK-UHFFFAOYSA-N
XLogP2.76
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.75
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 16592941) is [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)OCC(=O)Nc1ccon1.
What is the InChIKey of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is YFQUNOGCIVGDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O4/c1-9-14(15(17)22(20-9)11-4-2-10(18)3-5-11)16(24)25-8-13(23)19-12-6-7-26-21-12/h2-7H,8H2,1H3,(H,19,21,23).
What are the key properties of [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 378.75 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 16592941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).