1-methyl-4-[(2R)-oxiran-2-yl]pyrazole

C6H8N2O — CID 83129463

IUPAC1-methyl-4-[(2R)-oxiran-2-yl]pyrazole
SMILESCn1cc([C@@H]2CO2)cn1
InChIInChI=1S/C6H8N2O/c1-8-3-5(2-7-8)6-4-9-6/h2-3,6H,4H2,1H3/t6-/m0/s1
InChIKeyGRJOLERTCKORLH-LURJTMIESA-N
MW124.14 g/mol
LogP0.49
Rot. Bonds1

About 1-methyl-4-[(2R)-oxiran-2-yl]pyrazole

1-methyl-4-[(2R)-oxiran-2-yl]pyrazole (PubChem CID 83129463) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 1-methyl-4-[(2R)-oxiran-2-yl]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[(2R)-oxiran-2-yl]pyrazole
PubChem CID83129463
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name1-methyl-4-[(2R)-oxiran-2-yl]pyrazole
SMILESCn1cc([C@@H]2CO2)cn1
InChIInChI=1S/C6H8N2O/c1-8-3-5(2-7-8)6-4-9-6/h2-3,6H,4H2,1H3/t6-/m0/s1
InChIKeyGRJOLERTCKORLH-LURJTMIESA-N
XLogP0.49
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 50.49
H-Bond Donors ≤ 50
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 1-methyl-4-[(2R)-oxiran-2-yl]pyrazole?
The IUPAC name of 1-methyl-4-[(2R)-oxiran-2-yl]pyrazole (CID 83129463) is 1-methyl-4-[(2R)-oxiran-2-yl]pyrazole.
What is the SMILES notation for 1-methyl-4-[(2R)-oxiran-2-yl]pyrazole?
The canonical SMILES for 1-methyl-4-[(2R)-oxiran-2-yl]pyrazole is Cn1cc([C@@H]2CO2)cn1.
What is the InChIKey of 1-methyl-4-[(2R)-oxiran-2-yl]pyrazole?
The InChIKey is GRJOLERTCKORLH-LURJTMIESA-N. The full InChI is InChI=1S/C6H8N2O/c1-8-3-5(2-7-8)6-4-9-6/h2-3,6H,4H2,1H3/t6-/m0/s1.
What are the key properties of 1-methyl-4-[(2R)-oxiran-2-yl]pyrazole?
1-methyl-4-[(2R)-oxiran-2-yl]pyrazole has a molecular weight of 124.14 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2R)-oxiran-2-yl]pyrazole is sourced from PubChem (CID 83129463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).