1-butan-2-yl-5-(butoxymethyl)pyrazole

C12H22N2O — CID 122170917

IUPAC1-butan-2-yl-5-(butoxymethyl)pyrazole
SMILESCCCCOCc1ccnn1C(C)CC
InChIInChI=1S/C12H22N2O/c1-4-6-9-15-10-12-7-8-13-14(12)11(3)5-2/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyNUARIFLTRDWQTQ-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.17
Rot. Bonds7

About 1-butan-2-yl-5-(butoxymethyl)pyrazole

1-butan-2-yl-5-(butoxymethyl)pyrazole (PubChem CID 122170917) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-butan-2-yl-5-(butoxymethyl)pyrazole.

Molecular Properties

Compound Name1-butan-2-yl-5-(butoxymethyl)pyrazole
PubChem CID122170917
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-butan-2-yl-5-(butoxymethyl)pyrazole
SMILESCCCCOCc1ccnn1C(C)CC
InChIInChI=1S/C12H22N2O/c1-4-6-9-15-10-12-7-8-13-14(12)11(3)5-2/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyNUARIFLTRDWQTQ-UHFFFAOYSA-N
XLogP3.17
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-5-(butoxymethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-(butoxymethyl)pyrazole?
The IUPAC name of 1-butan-2-yl-5-(butoxymethyl)pyrazole (CID 122170917) is 1-butan-2-yl-5-(butoxymethyl)pyrazole.
What is the SMILES notation for 1-butan-2-yl-5-(butoxymethyl)pyrazole?
The canonical SMILES for 1-butan-2-yl-5-(butoxymethyl)pyrazole is CCCCOCc1ccnn1C(C)CC.
What is the InChIKey of 1-butan-2-yl-5-(butoxymethyl)pyrazole?
The InChIKey is NUARIFLTRDWQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-6-9-15-10-12-7-8-13-14(12)11(3)5-2/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of 1-butan-2-yl-5-(butoxymethyl)pyrazole?
1-butan-2-yl-5-(butoxymethyl)pyrazole has a molecular weight of 210.32 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-(butoxymethyl)pyrazole is sourced from PubChem (CID 122170917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).