tert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate

C14H15F3N2O2 — CID 86719775

IUPACtert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C14H15F3N2O2/c1-8-10-7-9(14(15,16)17)5-6-11(10)19(18-8)12(20)21-13(2,3)4/h5-7H,1-4H3
InChIKeyVBDVJJCPCLGXMZ-UHFFFAOYSA-N
MW300.28 g/mol
LogP4.15
Rot. Bonds

About tert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate

tert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate (PubChem CID 86719775) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is tert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate
PubChem CID86719775
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Nametert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C14H15F3N2O2/c1-8-10-7-9(14(15,16)17)5-6-11(10)19(18-8)12(20)21-13(2,3)4/h5-7H,1-4H3
InChIKeyVBDVJJCPCLGXMZ-UHFFFAOYSA-N
XLogP4.15
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-methyl-5-(trifluoromethyl)indazole-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 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate (CID 86719775) is tert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of tert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate?
The InChIKey is VBDVJJCPCLGXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-8-10-7-9(14(15,16)17)5-6-11(10)19(18-8)12(20)21-13(2,3)4/h5-7H,1-4H3.
What are the key properties of tert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate?
tert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate has a molecular weight of 300.28 g/mol, XLogP of 4.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-5-(trifluoromethyl)indazole-1-carboxylate is sourced from PubChem (CID 86719775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).