3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole

C13H18F3N3O — CID 171704082

IUPAC3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole
SMILESCOC1(C(F)(F)F)CN(Cc2n[nH]c3c2CCCC3)C1
InChIInChI=1S/C13H18F3N3O/c1-20-12(13(14,15)16)7-19(8-12)6-11-9-4-2-3-5-10(9)17-18-11/h2-8H2,1H3,(H,17,18)
InChIKeyMKGGKXDOJVNOKS-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.05
Rot. Bonds3

About 3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole

3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 171704082) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole
PubChem CID171704082
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole
SMILESCOC1(C(F)(F)F)CN(Cc2n[nH]c3c2CCCC3)C1
InChIInChI=1S/C13H18F3N3O/c1-20-12(13(14,15)16)7-19(8-12)6-11-9-4-2-3-5-10(9)17-18-11/h2-8H2,1H3,(H,17,18)
InChIKeyMKGGKXDOJVNOKS-UHFFFAOYSA-N
XLogP2.05
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole 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 3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole (CID 171704082) is 3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole is COC1(C(F)(F)F)CN(Cc2n[nH]c3c2CCCC3)C1.
What is the InChIKey of 3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is MKGGKXDOJVNOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-20-12(13(14,15)16)7-19(8-12)6-11-9-4-2-3-5-10(9)17-18-11/h2-8H2,1H3,(H,17,18).
What are the key properties of 3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole?
3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 289.30 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 171704082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).