(3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene

C11H15N3 — CID 57485687

IUPAC(3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene
SMILESC1=C(/c2cn[nH]c2)CCC2CC(C/1)N2
InChIInChI=1S/C11H15N3/c1-3-10-5-11(14-10)4-2-8(1)9-6-12-13-7-9/h1,6-7,10-11,14H,2-5H2,(H,12,13)/b8-1+
InChIKeyVZFXSXBGPNYXCZ-UNXLUWIOSA-N
MW189.26 g/mol
LogP1.71
Rot. Bonds1

About (3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene

(3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene (PubChem CID 57485687) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is (3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene.

Molecular Properties

Compound Name(3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene
PubChem CID57485687
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name(3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene
SMILESC1=C(/c2cn[nH]c2)CCC2CC(C/1)N2
InChIInChI=1S/C11H15N3/c1-3-10-5-11(14-10)4-2-8(1)9-6-12-13-7-9/h1,6-7,10-11,14H,2-5H2,(H,12,13)/b8-1+
InChIKeyVZFXSXBGPNYXCZ-UNXLUWIOSA-N
XLogP1.71
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene?
The IUPAC name of (3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene (CID 57485687) is (3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene.
What is the SMILES notation for (3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene?
The canonical SMILES for (3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene is C1=C(/c2cn[nH]c2)CCC2CC(C/1)N2.
What is the InChIKey of (3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene?
The InChIKey is VZFXSXBGPNYXCZ-UNXLUWIOSA-N. The full InChI is InChI=1S/C11H15N3/c1-3-10-5-11(14-10)4-2-8(1)9-6-12-13-7-9/h1,6-7,10-11,14H,2-5H2,(H,12,13)/b8-1+.
What are the key properties of (3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene?
(3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene has a molecular weight of 189.26 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene is sourced from PubChem (CID 57485687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).