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

C12H16F3N3O2 — CID 72718555

IUPACmethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate
SMILESCOC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H16F3N3O2/c1-20-11(19)16-6-7-18-9-5-3-2-4-8(9)10(17-18)12(13,14)15/h2-7H2,1H3,(H,16,19)
InChIKeyIWVKECVEPWQIAV-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.14
Rot. Bonds3

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

methyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate (PubChem CID 72718555) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is methyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate
PubChem CID72718555
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Namemethyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate
SMILESCOC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C12H16F3N3O2/c1-20-11(19)16-6-7-18-9-5-3-2-4-8(9)10(17-18)12(13,14)15/h2-7H2,1H3,(H,16,19)
InChIKeyIWVKECVEPWQIAV-UHFFFAOYSA-N
XLogP2.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate (CID 72718555) is methyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate is COC(=O)NCCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of methyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate?
The InChIKey is IWVKECVEPWQIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-20-11(19)16-6-7-18-9-5-3-2-4-8(9)10(17-18)12(13,14)15/h2-7H2,1H3,(H,16,19).
What are the key properties of methyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate?
methyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate has a molecular weight of 291.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 72718555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).