4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole

C12H20N2O2 — CID 130313449

IUPAC4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole
SMILESCc1cnn(CCCOC2CCCCO2)c1
InChIInChI=1S/C12H20N2O2/c1-11-9-13-14(10-11)6-4-8-16-12-5-2-3-7-15-12/h9-10,12H,2-8H2,1H3
InChIKeyRULMFWFQWDDHAY-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.12
Rot. Bonds5

About 4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole

4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole (PubChem CID 130313449) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole.

Molecular Properties

Compound Name4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole
PubChem CID130313449
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole
SMILESCc1cnn(CCCOC2CCCCO2)c1
InChIInChI=1S/C12H20N2O2/c1-11-9-13-14(10-11)6-4-8-16-12-5-2-3-7-15-12/h9-10,12H,2-8H2,1H3
InChIKeyRULMFWFQWDDHAY-UHFFFAOYSA-N
XLogP2.12
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole?
The IUPAC name of 4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole (CID 130313449) is 4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole.
What is the SMILES notation for 4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole?
The canonical SMILES for 4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole is Cc1cnn(CCCOC2CCCCO2)c1.
What is the InChIKey of 4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole?
The InChIKey is RULMFWFQWDDHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-11-9-13-14(10-11)6-4-8-16-12-5-2-3-7-15-12/h9-10,12H,2-8H2,1H3.
What are the key properties of 4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole?
4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole has a molecular weight of 224.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(oxan-2-yloxy)propyl]pyrazole is sourced from PubChem (CID 130313449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).