3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine

C11H13N3 — CID 91112582

IUPAC3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine
SMILESC1=CC2CC3CN=NC3CC2=CC=N1
InChIInChI=1S/C11H13N3/c1-3-12-4-2-9-6-11-10(5-8(1)9)7-13-14-11/h1-4,8,10-11H,5-7H2
InChIKeyFQIIHMNDRJQNGA-UHFFFAOYSA-N
MW187.25 g/mol
LogP2.37
Rot. Bonds

About 3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine

3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine (PubChem CID 91112582) has the molecular formula C11H13N3 and a molecular weight of 187.25 g/mol. Its IUPAC name is 3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine.

Molecular Properties

Compound Name3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine
PubChem CID91112582
Molecular FormulaC11H13N3
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine
SMILESC1=CC2CC3CN=NC3CC2=CC=N1
InChIInChI=1S/C11H13N3/c1-3-12-4-2-9-6-11-10(5-8(1)9)7-13-14-11/h1-4,8,10-11H,5-7H2
InChIKeyFQIIHMNDRJQNGA-UHFFFAOYSA-N
XLogP2.37
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,3a,4,5,10a-Hexahydropyrrolo[2,3-g][3]benzazepine
CID 90940119

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine?
The IUPAC name of 3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine (CID 91112582) is 3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine.
What is the SMILES notation for 3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine?
The canonical SMILES for 3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine is C1=CC2CC3CN=NC3CC2=CC=N1.
What is the InChIKey of 3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine?
The InChIKey is FQIIHMNDRJQNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3/c1-3-12-4-2-9-6-11-10(5-8(1)9)7-13-14-11/h1-4,8,10-11H,5-7H2.
What are the key properties of 3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine?
3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine has a molecular weight of 187.25 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,4a,10,10a-hexahydropyrazolo[4,3-h][3]benzazepine is sourced from PubChem (CID 91112582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).