5-(3-methoxyoxiran-2-yl)-1H-pyrazole

C6H8N2O2 — CID 131991645

IUPAC5-(3-methoxyoxiran-2-yl)-1H-pyrazole
SMILESCOC1OC1c1ccn[nH]1
InChIInChI=1S/C6H8N2O2/c1-9-6-5(10-6)4-2-3-7-8-4/h2-3,5-6H,1H3,(H,7,8)
InChIKeyPNBJHRFPPLNXMT-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.45
Rot. Bonds2

About 5-(3-methoxyoxiran-2-yl)-1H-pyrazole

5-(3-methoxyoxiran-2-yl)-1H-pyrazole (PubChem CID 131991645) has the molecular formula C6H8N2O2 and a molecular weight of 140.14 g/mol. Its IUPAC name is 5-(3-methoxyoxiran-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(3-methoxyoxiran-2-yl)-1H-pyrazole
PubChem CID131991645
Molecular FormulaC6H8N2O2
Molecular Weight140.14 g/mol
Exact Mass140.06
IUPAC Name5-(3-methoxyoxiran-2-yl)-1H-pyrazole
SMILESCOC1OC1c1ccn[nH]1
InChIInChI=1S/C6H8N2O2/c1-9-6-5(10-6)4-2-3-7-8-4/h2-3,5-6H,1H3,(H,7,8)
InChIKeyPNBJHRFPPLNXMT-UHFFFAOYSA-N
XLogP0.45
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.45
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-(3-methoxyoxiran-2-yl)-1H-pyrazole?
The IUPAC name of 5-(3-methoxyoxiran-2-yl)-1H-pyrazole (CID 131991645) is 5-(3-methoxyoxiran-2-yl)-1H-pyrazole.
What is the SMILES notation for 5-(3-methoxyoxiran-2-yl)-1H-pyrazole?
The canonical SMILES for 5-(3-methoxyoxiran-2-yl)-1H-pyrazole is COC1OC1c1ccn[nH]1.
What is the InChIKey of 5-(3-methoxyoxiran-2-yl)-1H-pyrazole?
The InChIKey is PNBJHRFPPLNXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2/c1-9-6-5(10-6)4-2-3-7-8-4/h2-3,5-6H,1H3,(H,7,8).
What are the key properties of 5-(3-methoxyoxiran-2-yl)-1H-pyrazole?
5-(3-methoxyoxiran-2-yl)-1H-pyrazole has a molecular weight of 140.14 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyoxiran-2-yl)-1H-pyrazole is sourced from PubChem (CID 131991645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).