2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

C17H20F3N3O — CID 59752538

IUPAC2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)n1nc2c(c1-c1ccc(OC(F)(F)F)cc1)CCNCC2
InChIInChI=1S/C17H20F3N3O/c1-11(2)23-16(14-7-9-21-10-8-15(14)22-23)12-3-5-13(6-4-12)24-17(18,19)20/h3-6,11,21H,7-10H2,1-2H3
InChIKeyGGMVPOQERUVJGV-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.72
Rot. Bonds3

About 2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 59752538) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID59752538
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC Name2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)n1nc2c(c1-c1ccc(OC(F)(F)F)cc1)CCNCC2
InChIInChI=1S/C17H20F3N3O/c1-11(2)23-16(14-7-9-21-10-8-15(14)22-23)12-3-5-13(6-4-12)24-17(18,19)20/h3-6,11,21H,7-10H2,1-2H3
InChIKeyGGMVPOQERUVJGV-UHFFFAOYSA-N
XLogP3.72
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 59752538) is 2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is CC(C)n1nc2c(c1-c1ccc(OC(F)(F)F)cc1)CCNCC2.
What is the InChIKey of 2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is GGMVPOQERUVJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-11(2)23-16(14-7-9-21-10-8-15(14)22-23)12-3-5-13(6-4-12)24-17(18,19)20/h3-6,11,21H,7-10H2,1-2H3.
What are the key properties of 2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 339.36 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 59752538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).