tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate

C15H24F3N5O2 — CID 86680104

IUPACtert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2c(N)cnn2CC(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24F3N5O2/c1-10-8-21(5-6-22(10)13(24)25-14(2,3)4)12-11(19)7-20-23(12)9-15(16,17)18/h7,10H,5-6,8-9,19H2,1-4H3
InChIKeyAHNSITSPRWPPOP-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.47
Rot. Bonds2

About tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 86680104) has the molecular formula C15H24F3N5O2 and a molecular weight of 363.38 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate
PubChem CID86680104
Molecular FormulaC15H24F3N5O2
Molecular Weight363.38 g/mol
Exact Mass363.19
IUPAC Nametert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2c(N)cnn2CC(F)(F)F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H24F3N5O2/c1-10-8-21(5-6-22(10)13(24)25-14(2,3)4)12-11(19)7-20-23(12)9-15(16,17)18/h7,10H,5-6,8-9,19H2,1-4H3
InChIKeyAHNSITSPRWPPOP-UHFFFAOYSA-N
XLogP2.47
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-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 tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate (CID 86680104) is tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate is CC1CN(c2c(N)cnn2CC(F)(F)F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is AHNSITSPRWPPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O2/c1-10-8-21(5-6-22(10)13(24)25-14(2,3)4)12-11(19)7-20-23(12)9-15(16,17)18/h7,10H,5-6,8-9,19H2,1-4H3.
What are the key properties of tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 363.38 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86680104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).