5-(butoxymethyl)-1-propan-2-ylpyrazole

C11H20N2O — CID 122170911

IUPAC5-(butoxymethyl)-1-propan-2-ylpyrazole
SMILESCCCCOCc1ccnn1C(C)C
InChIInChI=1S/C11H20N2O/c1-4-5-8-14-9-11-6-7-12-13(11)10(2)3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeySZMROFMRMPRQFG-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.78
Rot. Bonds6

About 5-(butoxymethyl)-1-propan-2-ylpyrazole

5-(butoxymethyl)-1-propan-2-ylpyrazole (PubChem CID 122170911) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-(butoxymethyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(butoxymethyl)-1-propan-2-ylpyrazole
PubChem CID122170911
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name5-(butoxymethyl)-1-propan-2-ylpyrazole
SMILESCCCCOCc1ccnn1C(C)C
InChIInChI=1S/C11H20N2O/c1-4-5-8-14-9-11-6-7-12-13(11)10(2)3/h6-7,10H,4-5,8-9H2,1-3H3
InChIKeySZMROFMRMPRQFG-UHFFFAOYSA-N
XLogP2.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.78
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 5-(butoxymethyl)-1-propan-2-ylpyrazole?
The IUPAC name of 5-(butoxymethyl)-1-propan-2-ylpyrazole (CID 122170911) is 5-(butoxymethyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-(butoxymethyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 5-(butoxymethyl)-1-propan-2-ylpyrazole is CCCCOCc1ccnn1C(C)C.
What is the InChIKey of 5-(butoxymethyl)-1-propan-2-ylpyrazole?
The InChIKey is SZMROFMRMPRQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-5-8-14-9-11-6-7-12-13(11)10(2)3/h6-7,10H,4-5,8-9H2,1-3H3.
What are the key properties of 5-(butoxymethyl)-1-propan-2-ylpyrazole?
5-(butoxymethyl)-1-propan-2-ylpyrazole has a molecular weight of 196.29 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butoxymethyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 122170911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).