1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole

C10H16N2O — CID 83129370

IUPAC1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole
SMILESCc1nn(C(C)(C)C)cc1[C@@H]1CO1
InChIInChI=1S/C10H16N2O/c1-7-8(9-6-13-9)5-12(11-7)10(2,3)4/h5,9H,6H2,1-4H3/t9-/m0/s1
InChIKeyFVDFQAXFWZKCMO-VIFPVBQESA-N
MW180.25 g/mol
LogP2.02
Rot. Bonds1

About 1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole

1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole (PubChem CID 83129370) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole
PubChem CID83129370
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole
SMILESCc1nn(C(C)(C)C)cc1[C@@H]1CO1
InChIInChI=1S/C10H16N2O/c1-7-8(9-6-13-9)5-12(11-7)10(2,3)4/h5,9H,6H2,1-4H3/t9-/m0/s1
InChIKeyFVDFQAXFWZKCMO-VIFPVBQESA-N
XLogP2.02
TPSA30.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.02
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-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole?
The IUPAC name of 1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole (CID 83129370) is 1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole.
What is the SMILES notation for 1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole?
The canonical SMILES for 1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole is Cc1nn(C(C)(C)C)cc1[C@@H]1CO1.
What is the InChIKey of 1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole?
The InChIKey is FVDFQAXFWZKCMO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16N2O/c1-7-8(9-6-13-9)5-12(11-7)10(2,3)4/h5,9H,6H2,1-4H3/t9-/m0/s1.
What are the key properties of 1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole?
1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole has a molecular weight of 180.25 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-4-[(2R)-oxiran-2-yl]pyrazole is sourced from PubChem (CID 83129370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).