[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

C14H18ClF3N4O4 — CID 8986935

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)c1Cl
InChIInChI=1S/C14H18ClF3N4O4/c1-3-4-5-22-11(15)10(8(2)21-22)12(24)26-6-9(23)20-13(25)19-7-14(16,17)18/h3-7H2,1-2H3,(H2,19,20,23,25)
InChIKeyYUPGVXRKGFTSNB-UHFFFAOYSA-N
MW398.77 g/mol
LogP2.19
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (PubChem CID 8986935) has the molecular formula C14H18ClF3N4O4 and a molecular weight of 398.77 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
PubChem CID8986935
Molecular FormulaC14H18ClF3N4O4
Molecular Weight398.77 g/mol
Exact Mass398.10
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
SMILESCCCCn1nc(C)c(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)c1Cl
InChIInChI=1S/C14H18ClF3N4O4/c1-3-4-5-22-11(15)10(8(2)21-22)12(24)26-6-9(23)20-13(25)19-7-14(16,17)18/h3-7H2,1-2H3,(H2,19,20,23,25)
InChIKeyYUPGVXRKGFTSNB-UHFFFAOYSA-N
XLogP2.19
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate (CID 8986935) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is CCCCn1nc(C)c(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)c1Cl.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
The InChIKey is YUPGVXRKGFTSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N4O4/c1-3-4-5-22-11(15)10(8(2)21-22)12(24)26-6-9(23)20-13(25)19-7-14(16,17)18/h3-7H2,1-2H3,(H2,19,20,23,25).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate has a molecular weight of 398.77 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 8986935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).