5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one

C8H14N2O — CID 21327346

IUPAC5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one
SMILESCc1c(C(C)(C)C)[nH][nH]c1=O
InChIInChI=1S/C8H14N2O/c1-5-6(8(2,3)4)9-10-7(5)11/h1-4H3,(H2,9,10,11)
InChIKeyVMOKKPLADZBNNX-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.31
Rot. Bonds

About 5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one

5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one (PubChem CID 21327346) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one
PubChem CID21327346
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one
SMILESCc1c(C(C)(C)C)[nH][nH]c1=O
InChIInChI=1S/C8H14N2O/c1-5-6(8(2,3)4)9-10-7(5)11/h1-4H3,(H2,9,10,11)
InChIKeyVMOKKPLADZBNNX-UHFFFAOYSA-N
XLogP1.31
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one (CID 21327346) is 5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one is Cc1c(C(C)(C)C)[nH][nH]c1=O.
What is the InChIKey of 5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is VMOKKPLADZBNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-5-6(8(2,3)4)9-10-7(5)11/h1-4H3,(H2,9,10,11).
What are the key properties of 5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one?
5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 154.21 g/mol, XLogP of 1.31, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 21327346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).