ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate

C13H18F3N3O2 — CID 90614749

IUPACethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate
SMILESCCOC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H18F3N3O2/c1-2-21-12(20)17-7-8-19-10-6-4-3-5-9(10)11(18-19)13(14,15)16/h2-8H2,1H3,(H,17,20)
InChIKeyZPFYZOQVJPRVJM-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.53
Rot. Bonds4

About ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate

ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate (PubChem CID 90614749) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate
PubChem CID90614749
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Nameethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate
SMILESCCOC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C13H18F3N3O2/c1-2-21-12(20)17-7-8-19-10-6-4-3-5-9(10)11(18-19)13(14,15)16/h2-8H2,1H3,(H,17,20)
InChIKeyZPFYZOQVJPRVJM-UHFFFAOYSA-N
XLogP2.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate (CID 90614749) is ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate is CCOC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate?
The InChIKey is ZPFYZOQVJPRVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-2-21-12(20)17-7-8-19-10-6-4-3-5-9(10)11(18-19)13(14,15)16/h2-8H2,1H3,(H,17,20).
What are the key properties of ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate?
ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate has a molecular weight of 305.30 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 90614749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).