3-(butoxymethyl)-1-methylpyrazole

C9H16N2O — CID 122170488

IUPAC3-(butoxymethyl)-1-methylpyrazole
SMILESCCCCOCc1ccn(C)n1
InChIInChI=1S/C9H16N2O/c1-3-4-7-12-8-9-5-6-11(2)10-9/h5-6H,3-4,7-8H2,1-2H3
InChIKeyKLALQTUNOMQAJG-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.74
Rot. Bonds5

About 3-(butoxymethyl)-1-methylpyrazole

3-(butoxymethyl)-1-methylpyrazole (PubChem CID 122170488) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-(butoxymethyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(butoxymethyl)-1-methylpyrazole
PubChem CID122170488
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-(butoxymethyl)-1-methylpyrazole
SMILESCCCCOCc1ccn(C)n1
InChIInChI=1S/C9H16N2O/c1-3-4-7-12-8-9-5-6-11(2)10-9/h5-6H,3-4,7-8H2,1-2H3
InChIKeyKLALQTUNOMQAJG-UHFFFAOYSA-N
XLogP1.74
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(butoxymethyl)-1-methylpyrazole?
The IUPAC name of 3-(butoxymethyl)-1-methylpyrazole (CID 122170488) is 3-(butoxymethyl)-1-methylpyrazole.
What is the SMILES notation for 3-(butoxymethyl)-1-methylpyrazole?
The canonical SMILES for 3-(butoxymethyl)-1-methylpyrazole is CCCCOCc1ccn(C)n1.
What is the InChIKey of 3-(butoxymethyl)-1-methylpyrazole?
The InChIKey is KLALQTUNOMQAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-4-7-12-8-9-5-6-11(2)10-9/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 3-(butoxymethyl)-1-methylpyrazole?
3-(butoxymethyl)-1-methylpyrazole has a molecular weight of 168.24 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethyl)-1-methylpyrazole is sourced from PubChem (CID 122170488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).