tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate

C15H16F3N3O2 — CID 67188592

IUPACtert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3N3O2/c1-14(2,3)23-13(22)21-11(8-12(19)20-21)9-4-6-10(7-5-9)15(16,17)18/h4-8H,1-3H3,(H2,19,20)
InChIKeyOMZNJDIGVTZQHL-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.93
Rot. Bonds1

About tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate

tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate (PubChem CID 67188592) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
PubChem CID67188592
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Nametert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3N3O2/c1-14(2,3)23-13(22)21-11(8-12(19)20-21)9-4-6-10(7-5-9)15(16,17)18/h4-8H,1-3H3,(H2,19,20)
InChIKeyOMZNJDIGVTZQHL-UHFFFAOYSA-N
XLogP3.93
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-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

Related Compounds

1-tert-butyl-3-(4-(trifluoromethyl)phenyl)-1H-pyrazol-5-amine
CID 69057239
tert-butyl N-(4-(3-amino-1H-pyrazol-5-yl)phenyl)carbamate
CID 117438441
ethyl 3-amino-5-(trifluoromethyl)-1H-indazole-1-carboxylate
CID 108923
tert-butyl 5-[(E)-2-(4-fluorophenyl)ethenyl]-3-phenylpyrazole-1-carboxylate
CID 134951564
tert-butyl 3-(4-fluorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate
CID 135064713
Methyl 5-amino-3-methyl-4-phenylpyrazole-1-carboxylate
CID 13835030
Tert-butyl 4-amino-5-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-1-carboxylate
CID 42685568
5-Amino-3-(4-fluorophenyl)-1H-pyrazole-1-carboxamide
CID 18958729
1-Methyl-3-(4-(trifluoromethyl)phenyl)-1h-pyrazol-5-amine
CID 43158876
1-(1,1-Dimethoxyethyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-amine
CID 53688249
Tert-butyl 3-amino-6-fluoroindazole-1-carboxylate
CID 53691282
3-Amino-6-trifluoromethylindazole-1-carboxylic acid ethyl ester
CID 53694665

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate (CID 67188592) is tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
The InChIKey is OMZNJDIGVTZQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-14(2,3)23-13(22)21-11(8-12(19)20-21)9-4-6-10(7-5-9)15(16,17)18/h4-8H,1-3H3,(H2,19,20).
What are the key properties of tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate?
tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate has a molecular weight of 327.31 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-[4-(trifluoromethyl)phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 67188592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).