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

C16H21N3 — CID 24873384

IUPAC3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)n1nc2c(c1-c1ccccc1)CCNCC2
InChIInChI=1S/C16H21N3/c1-12(2)19-16(13-6-4-3-5-7-13)14-8-10-17-11-9-15(14)18-19/h3-7,12,17H,8-11H2,1-2H3
InChIKeyBYRBLSMXVKIFRV-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.82
Rot. Bonds2

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

3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 24873384) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID24873384
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCC(C)n1nc2c(c1-c1ccccc1)CCNCC2
InChIInChI=1S/C16H21N3/c1-12(2)19-16(13-6-4-3-5-7-13)14-8-10-17-11-9-15(14)18-19/h3-7,12,17H,8-11H2,1-2H3
InChIKeyBYRBLSMXVKIFRV-UHFFFAOYSA-N
XLogP2.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 24873384) is 3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is CC(C)n1nc2c(c1-c1ccccc1)CCNCC2.
What is the InChIKey of 3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is BYRBLSMXVKIFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-12(2)19-16(13-6-4-3-5-7-13)14-8-10-17-11-9-15(14)18-19/h3-7,12,17H,8-11H2,1-2H3.
What are the key properties of 3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 255.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 24873384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).