6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine

C11H16F3N3 — CID 138671823

IUPAC6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
SMILESCN1CCc2cnn(CCC(F)(F)F)c2CC1
InChIInChI=1S/C11H16F3N3/c1-16-5-2-9-8-15-17(10(9)3-6-16)7-4-11(12,13)14/h8H,2-7H2,1H3
InChIKeyQGHVRZFHBLPEMC-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.87
Rot. Bonds2

About 6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine

6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine (PubChem CID 138671823) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is 6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
PubChem CID138671823
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC Name6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
SMILESCN1CCc2cnn(CCC(F)(F)F)c2CC1
InChIInChI=1S/C11H16F3N3/c1-16-5-2-9-8-15-17(10(9)3-6-16)7-4-11(12,13)14/h8H,2-7H2,1H3
InChIKeyQGHVRZFHBLPEMC-UHFFFAOYSA-N
XLogP1.87
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The IUPAC name of 6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine (CID 138671823) is 6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine.
What is the SMILES notation for 6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The canonical SMILES for 6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine is CN1CCc2cnn(CCC(F)(F)F)c2CC1.
What is the InChIKey of 6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The InChIKey is QGHVRZFHBLPEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3/c1-16-5-2-9-8-15-17(10(9)3-6-16)7-4-11(12,13)14/h8H,2-7H2,1H3.
What are the key properties of 6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine has a molecular weight of 247.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine is sourced from PubChem (CID 138671823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).