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

C17H21N3 — CID 11288612

IUPAC2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESc1ccc(-c2c3c(nn2C2CCC2)CCNCC3)cc1
InChIInChI=1S/C17H21N3/c1-2-5-13(6-3-1)17-15-9-11-18-12-10-16(15)19-20(17)14-7-4-8-14/h1-3,5-6,14,18H,4,7-12H2
InChIKeyKONWFBIBXNRUKS-UHFFFAOYSA-N
MW267.38 g/mol
LogP2.96
Rot. Bonds2

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

2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 11288612) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID11288612
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESc1ccc(-c2c3c(nn2C2CCC2)CCNCC3)cc1
InChIInChI=1S/C17H21N3/c1-2-5-13(6-3-1)17-15-9-11-18-12-10-16(15)19-20(17)14-7-4-8-14/h1-3,5-6,14,18H,4,7-12H2
InChIKeyKONWFBIBXNRUKS-UHFFFAOYSA-N
XLogP2.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 11288612) is 2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is c1ccc(-c2c3c(nn2C2CCC2)CCNCC3)cc1.
What is the InChIKey of 2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is KONWFBIBXNRUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-2-5-13(6-3-1)17-15-9-11-18-12-10-16(15)19-20(17)14-7-4-8-14/h1-3,5-6,14,18H,4,7-12H2.
What are the key properties of 2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 267.38 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 11288612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).