5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole

C9H12N2O2 — CID 152627794

IUPAC5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole
SMILESc1cc(C2CC3OC3CCO2)[nH]n1
InChIInChI=1S/C9H12N2O2/c1-3-10-11-6(1)8-5-9-7(13-9)2-4-12-8/h1,3,7-9H,2,4-5H2,(H,10,11)
InChIKeyZCWOAJUWHNSXQE-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.03
Rot. Bonds1

About 5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole

5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole (PubChem CID 152627794) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole
PubChem CID152627794
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole
SMILESc1cc(C2CC3OC3CCO2)[nH]n1
InChIInChI=1S/C9H12N2O2/c1-3-10-11-6(1)8-5-9-7(13-9)2-4-12-8/h1,3,7-9H,2,4-5H2,(H,10,11)
InChIKeyZCWOAJUWHNSXQE-UHFFFAOYSA-N
XLogP1.03
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole?
The IUPAC name of 5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole (CID 152627794) is 5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole.
What is the SMILES notation for 5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole?
The canonical SMILES for 5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole is c1cc(C2CC3OC3CCO2)[nH]n1.
What is the InChIKey of 5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole?
The InChIKey is ZCWOAJUWHNSXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-10-11-6(1)8-5-9-7(13-9)2-4-12-8/h1,3,7-9H,2,4-5H2,(H,10,11).
What are the key properties of 5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole?
5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole has a molecular weight of 180.21 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,8-dioxabicyclo[5.1.0]octan-3-yl)-1H-pyrazole is sourced from PubChem (CID 152627794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).