6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine

C18H28F3N3 — CID 145451861

IUPAC6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
SMILESFC(F)(F)CCn1ncc2c1CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C18H28F3N3/c19-18(20,21)9-13-24-17-8-12-23(11-7-16(17)14-22-24)10-6-15-4-2-1-3-5-15/h14-15H,1-13H2
InChIKeyKDZNXNSLODVKSA-UHFFFAOYSA-N
MW343.44 g/mol
LogP4.21
Rot. Bonds5

About 6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine

6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine (PubChem CID 145451861) has the molecular formula C18H28F3N3 and a molecular weight of 343.44 g/mol. Its IUPAC name is 6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
PubChem CID145451861
Molecular FormulaC18H28F3N3
Molecular Weight343.44 g/mol
Exact Mass343.22
IUPAC Name6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine
SMILESFC(F)(F)CCn1ncc2c1CCN(CCC1CCCCC1)CC2
InChIInChI=1S/C18H28F3N3/c19-18(20,21)9-13-24-17-8-12-23(11-7-16(17)14-22-24)10-6-15-4-2-1-3-5-15/h14-15H,1-13H2
InChIKeyKDZNXNSLODVKSA-UHFFFAOYSA-N
XLogP4.21
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The IUPAC name of 6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine (CID 145451861) is 6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine.
What is the SMILES notation for 6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The canonical SMILES for 6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine is FC(F)(F)CCn1ncc2c1CCN(CCC1CCCCC1)CC2.
What is the InChIKey of 6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
The InChIKey is KDZNXNSLODVKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3/c19-18(20,21)9-13-24-17-8-12-23(11-7-16(17)14-22-24)10-6-15-4-2-1-3-5-15/h14-15H,1-13H2.
What are the key properties of 6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine?
6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine has a molecular weight of 343.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclohexylethyl)-1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine is sourced from PubChem (CID 145451861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).