3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine

C11H16F3N3 — CID 123471158

IUPAC3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
SMILESCCc1n[nH]c2c1CN(CC(F)(F)F)CCC2
InChIInChI=1S/C11H16F3N3/c1-2-9-8-6-17(7-11(12,13)14)5-3-4-10(8)16-15-9/h2-7H2,1H3,(H,15,16)
InChIKeyZWIGHOOBLIHCJD-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.28
Rot. Bonds2

About 3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine

3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine (PubChem CID 123471158) has the molecular formula C11H16F3N3 and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine.

Molecular Properties

Compound Name3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
PubChem CID123471158
Molecular FormulaC11H16F3N3
Molecular Weight247.26 g/mol
Exact Mass247.13
IUPAC Name3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine
SMILESCCc1n[nH]c2c1CN(CC(F)(F)F)CCC2
InChIInChI=1S/C11H16F3N3/c1-2-9-8-6-17(7-11(12,13)14)5-3-4-10(8)16-15-9/h2-7H2,1H3,(H,15,16)
InChIKeyZWIGHOOBLIHCJD-UHFFFAOYSA-N
XLogP2.28
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The IUPAC name of 3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine (CID 123471158) is 3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine.
What is the SMILES notation for 3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The canonical SMILES for 3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine is CCc1n[nH]c2c1CN(CC(F)(F)F)CCC2.
What is the InChIKey of 3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
The InChIKey is ZWIGHOOBLIHCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3/c1-2-9-8-6-17(7-11(12,13)14)5-3-4-10(8)16-15-9/h2-7H2,1H3,(H,15,16).
What are the key properties of 3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine?
3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine has a molecular weight of 247.26 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2,2,2-trifluoroethyl)-4,6,7,8-tetrahydro-1H-pyrazolo[4,3-c]azepine is sourced from PubChem (CID 123471158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).