4-(2,2-dimethylpropoxy)-1-methylpyrazole

C9H16N2O — CID 59093254

IUPAC4-(2,2-dimethylpropoxy)-1-methylpyrazole
SMILESCn1cc(OCC(C)(C)C)cn1
InChIInChI=1S/C9H16N2O/c1-9(2,3)7-12-8-5-10-11(4)6-8/h5-6H,7H2,1-4H3
InChIKeyPKPSSWZRMGONEJ-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.85
Rot. Bonds2

About 4-(2,2-dimethylpropoxy)-1-methylpyrazole

4-(2,2-dimethylpropoxy)-1-methylpyrazole (PubChem CID 59093254) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 4-(2,2-dimethylpropoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-(2,2-dimethylpropoxy)-1-methylpyrazole
PubChem CID59093254
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name4-(2,2-dimethylpropoxy)-1-methylpyrazole
SMILESCn1cc(OCC(C)(C)C)cn1
InChIInChI=1S/C9H16N2O/c1-9(2,3)7-12-8-5-10-11(4)6-8/h5-6H,7H2,1-4H3
InChIKeyPKPSSWZRMGONEJ-UHFFFAOYSA-N
XLogP1.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropoxy)-1-methylpyrazole?
The IUPAC name of 4-(2,2-dimethylpropoxy)-1-methylpyrazole (CID 59093254) is 4-(2,2-dimethylpropoxy)-1-methylpyrazole.
What is the SMILES notation for 4-(2,2-dimethylpropoxy)-1-methylpyrazole?
The canonical SMILES for 4-(2,2-dimethylpropoxy)-1-methylpyrazole is Cn1cc(OCC(C)(C)C)cn1.
What is the InChIKey of 4-(2,2-dimethylpropoxy)-1-methylpyrazole?
The InChIKey is PKPSSWZRMGONEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-9(2,3)7-12-8-5-10-11(4)6-8/h5-6H,7H2,1-4H3.
What are the key properties of 4-(2,2-dimethylpropoxy)-1-methylpyrazole?
4-(2,2-dimethylpropoxy)-1-methylpyrazole has a molecular weight of 168.24 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropoxy)-1-methylpyrazole is sourced from PubChem (CID 59093254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).