1-tert-butyl-5-methoxy-3-methylpyrazole

C9H16N2O — CID 75454599

IUPAC1-tert-butyl-5-methoxy-3-methylpyrazole
SMILESCOc1cc(C)nn1C(C)(C)C
InChIInChI=1S/C9H16N2O/c1-7-6-8(12-5)11(10-7)9(2,3)4/h6H,1-5H3
InChIKeyVDPAJGJTHFQGSS-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.96
Rot. Bonds1

About 1-tert-butyl-5-methoxy-3-methylpyrazole

1-tert-butyl-5-methoxy-3-methylpyrazole (PubChem CID 75454599) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-tert-butyl-5-methoxy-3-methylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-methoxy-3-methylpyrazole
PubChem CID75454599
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-tert-butyl-5-methoxy-3-methylpyrazole
SMILESCOc1cc(C)nn1C(C)(C)C
InChIInChI=1S/C9H16N2O/c1-7-6-8(12-5)11(10-7)9(2,3)4/h6H,1-5H3
InChIKeyVDPAJGJTHFQGSS-UHFFFAOYSA-N
XLogP1.96
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methoxy-3-methylpyrazole?
The IUPAC name of 1-tert-butyl-5-methoxy-3-methylpyrazole (CID 75454599) is 1-tert-butyl-5-methoxy-3-methylpyrazole.
What is the SMILES notation for 1-tert-butyl-5-methoxy-3-methylpyrazole?
The canonical SMILES for 1-tert-butyl-5-methoxy-3-methylpyrazole is COc1cc(C)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-methoxy-3-methylpyrazole?
The InChIKey is VDPAJGJTHFQGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7-6-8(12-5)11(10-7)9(2,3)4/h6H,1-5H3.
What are the key properties of 1-tert-butyl-5-methoxy-3-methylpyrazole?
1-tert-butyl-5-methoxy-3-methylpyrazole has a molecular weight of 168.24 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methoxy-3-methylpyrazole is sourced from PubChem (CID 75454599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).