propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate

C11H14F3N3O3 — CID 19404447

IUPACpropan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)C(F)(F)F)c(C(=O)OC(C)C)n1
InChIInChI=1S/C11H14F3N3O3/c1-4-17-5-7(15-10(19)11(12,13)14)8(16-17)9(18)20-6(2)3/h5-6H,4H2,1-3H3,(H,15,19)
InChIKeyPCMPSYHTNOSUOF-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.97
Rot. Bonds4

About propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate

propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate (PubChem CID 19404447) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate
PubChem CID19404447
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Namepropan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)C(F)(F)F)c(C(=O)OC(C)C)n1
InChIInChI=1S/C11H14F3N3O3/c1-4-17-5-7(15-10(19)11(12,13)14)8(16-17)9(18)20-6(2)3/h5-6H,4H2,1-3H3,(H,15,19)
InChIKeyPCMPSYHTNOSUOF-UHFFFAOYSA-N
XLogP1.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-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 propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate (CID 19404447) is propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate is CCn1cc(NC(=O)C(F)(F)F)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate?
The InChIKey is PCMPSYHTNOSUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-4-17-5-7(15-10(19)11(12,13)14)8(16-17)9(18)20-6(2)3/h5-6H,4H2,1-3H3,(H,15,19).
What are the key properties of propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate?
propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate has a molecular weight of 293.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-ethyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19404447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).