4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one

C12H22N2O — CID 23592097

IUPAC4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C12H22N2O/c1-11(2,3)8-9(12(4,5)6)13-14(7)10(8)15/h13H,1-7H3
InChIKeyZACVRXOZJVDITF-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.31
Rot. Bonds

About 4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one

4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one (PubChem CID 23592097) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one
PubChem CID23592097
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one
SMILESCn1[nH]c(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C12H22N2O/c1-11(2,3)8-9(12(4,5)6)13-14(7)10(8)15/h13H,1-7H3
InChIKeyZACVRXOZJVDITF-UHFFFAOYSA-N
XLogP2.31
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one (CID 23592097) is 4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one is Cn1[nH]c(C(C)(C)C)c(C(C)(C)C)c1=O.
What is the InChIKey of 4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one?
The InChIKey is ZACVRXOZJVDITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-11(2,3)8-9(12(4,5)6)13-14(7)10(8)15/h13H,1-7H3.
What are the key properties of 4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one?
4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one has a molecular weight of 210.32 g/mol, XLogP of 2.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 23592097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).