2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

C17H23N3 — CID 11425677

IUPAC2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)(C)n1nc2c(c1-c1ccccc1)CCNCC2
InChIInChI=1S/C17H23N3/c1-17(2,3)20-16(13-7-5-4-6-8-13)14-9-11-18-12-10-15(14)19-20/h4-8,18H,9-12H2,1-3H3
InChIKeyBMBDVPYNNCFDNT-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.99
Rot. Bonds1

About 2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine

2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 11425677) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID11425677
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)(C)n1nc2c(c1-c1ccccc1)CCNCC2
InChIInChI=1S/C17H23N3/c1-17(2,3)20-16(13-7-5-4-6-8-13)14-9-11-18-12-10-15(14)19-20/h4-8,18H,9-12H2,1-3H3
InChIKeyBMBDVPYNNCFDNT-UHFFFAOYSA-N
XLogP2.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 11425677) is 2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is CC(C)(C)n1nc2c(c1-c1ccccc1)CCNCC2.
What is the InChIKey of 2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is BMBDVPYNNCFDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-17(2,3)20-16(13-7-5-4-6-8-13)14-9-11-18-12-10-15(14)19-20/h4-8,18H,9-12H2,1-3H3.
What are the key properties of 2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 269.39 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 11425677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).