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

C15H19N3 — CID 24873261

IUPAC2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCCn1nc2c(c1-c1ccccc1)CCNCC2
InChIInChI=1S/C15H19N3/c1-2-18-15(12-6-4-3-5-7-12)13-8-10-16-11-9-14(13)17-18/h3-7,16H,2,8-11H2,1H3
InChIKeyNIPBXUNGNIREQX-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.26
Rot. Bonds2

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

2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 24873261) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID24873261
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCCn1nc2c(c1-c1ccccc1)CCNCC2
InChIInChI=1S/C15H19N3/c1-2-18-15(12-6-4-3-5-7-12)13-8-10-16-11-9-14(13)17-18/h3-7,16H,2,8-11H2,1H3
InChIKeyNIPBXUNGNIREQX-UHFFFAOYSA-N
XLogP2.26
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 24873261) is 2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is CCn1nc2c(c1-c1ccccc1)CCNCC2.
What is the InChIKey of 2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is NIPBXUNGNIREQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c1-2-18-15(12-6-4-3-5-7-12)13-8-10-16-11-9-14(13)17-18/h3-7,16H,2,8-11H2,1H3.
What are the key properties of 2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 241.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 24873261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).