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

C16H19N3 — CID 59752638

IUPAC2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESc1ccc(-c2c3c(nn2C2CC2)CCNCC3)cc1
InChIInChI=1S/C16H19N3/c1-2-4-12(5-3-1)16-14-8-10-17-11-9-15(14)18-19(16)13-6-7-13/h1-5,13,17H,6-11H2
InChIKeyJXRCFWUSGNDEEG-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.57
Rot. Bonds2

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

2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 59752638) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID59752638
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESc1ccc(-c2c3c(nn2C2CC2)CCNCC3)cc1
InChIInChI=1S/C16H19N3/c1-2-4-12(5-3-1)16-14-8-10-17-11-9-15(14)18-19(16)13-6-7-13/h1-5,13,17H,6-11H2
InChIKeyJXRCFWUSGNDEEG-UHFFFAOYSA-N
XLogP2.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 59752638) is 2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is c1ccc(-c2c3c(nn2C2CC2)CCNCC3)cc1.
What is the InChIKey of 2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is JXRCFWUSGNDEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-2-4-12(5-3-1)16-14-8-10-17-11-9-15(14)18-19(16)13-6-7-13/h1-5,13,17H,6-11H2.
What are the key properties of 2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 253.35 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 59752638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).