1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole

C13H14N2O2 — CID 146146312

IUPAC1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole
SMILESCC1(COc2ccc(-n3cccn3)cc2)CO1
InChIInChI=1S/C13H14N2O2/c1-13(10-17-13)9-16-12-5-3-11(4-6-12)15-8-2-7-14-15/h2-8H,9-10H2,1H3
InChIKeyLDGXKYKBKAGKNJ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.04
Rot. Bonds4

About 1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole

1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole (PubChem CID 146146312) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole.

Molecular Properties

Compound Name1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole
PubChem CID146146312
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole
SMILESCC1(COc2ccc(-n3cccn3)cc2)CO1
InChIInChI=1S/C13H14N2O2/c1-13(10-17-13)9-16-12-5-3-11(4-6-12)15-8-2-7-14-15/h2-8H,9-10H2,1H3
InChIKeyLDGXKYKBKAGKNJ-UHFFFAOYSA-N
XLogP2.04
TPSA39.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole?
The IUPAC name of 1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole (CID 146146312) is 1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole.
What is the SMILES notation for 1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole?
The canonical SMILES for 1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole is CC1(COc2ccc(-n3cccn3)cc2)CO1.
What is the InChIKey of 1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole?
The InChIKey is LDGXKYKBKAGKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-13(10-17-13)9-16-12-5-3-11(4-6-12)15-8-2-7-14-15/h2-8H,9-10H2,1H3.
What are the key properties of 1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole?
1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole has a molecular weight of 230.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methyloxiran-2-yl)methoxy]phenyl]pyrazole is sourced from PubChem (CID 146146312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).