(3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone

C14H18F3N3O2 — CID 136545403

IUPAC(3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
SMILESCCOC1CN(C(=O)C2CCc3[nH]nc(C(F)(F)F)c3C2)C1
InChIInChI=1S/C14H18F3N3O2/c1-2-22-9-6-20(7-9)13(21)8-3-4-11-10(5-8)12(19-18-11)14(15,16)17/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyWUUIAUIKKASFEQ-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.78
Rot. Bonds3

About (3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone

(3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone (PubChem CID 136545403) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is (3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone.

Molecular Properties

Compound Name(3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
PubChem CID136545403
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name(3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
SMILESCCOC1CN(C(=O)C2CCc3[nH]nc(C(F)(F)F)c3C2)C1
InChIInChI=1S/C14H18F3N3O2/c1-2-22-9-6-20(7-9)13(21)8-3-4-11-10(5-8)12(19-18-11)14(15,16)17/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyWUUIAUIKKASFEQ-UHFFFAOYSA-N
XLogP1.78
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
The IUPAC name of (3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone (CID 136545403) is (3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone.
What is the SMILES notation for (3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
The canonical SMILES for (3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone is CCOC1CN(C(=O)C2CCc3[nH]nc(C(F)(F)F)c3C2)C1.
What is the InChIKey of (3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
The InChIKey is WUUIAUIKKASFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-2-22-9-6-20(7-9)13(21)8-3-4-11-10(5-8)12(19-18-11)14(15,16)17/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of (3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
(3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone has a molecular weight of 317.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxyazetidin-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone is sourced from PubChem (CID 136545403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).