4,5-ditert-butyl-1,2-dihydropyrazol-3-one

C11H20N2O — CID 89292922

IUPAC4,5-ditert-butyl-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)c1[nH][nH]c(=O)c1C(C)(C)C
InChIInChI=1S/C11H20N2O/c1-10(2,3)7-8(11(4,5)6)12-13-9(7)14/h1-6H3,(H2,12,13,14)
InChIKeyMNJBIJUTUZMPLH-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.30
Rot. Bonds

About 4,5-ditert-butyl-1,2-dihydropyrazol-3-one

4,5-ditert-butyl-1,2-dihydropyrazol-3-one (PubChem CID 89292922) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 4,5-ditert-butyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4,5-ditert-butyl-1,2-dihydropyrazol-3-one
PubChem CID89292922
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name4,5-ditert-butyl-1,2-dihydropyrazol-3-one
SMILESCC(C)(C)c1[nH][nH]c(=O)c1C(C)(C)C
InChIInChI=1S/C11H20N2O/c1-10(2,3)7-8(11(4,5)6)12-13-9(7)14/h1-6H3,(H2,12,13,14)
InChIKeyMNJBIJUTUZMPLH-UHFFFAOYSA-N
XLogP2.30
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

5-Ethyl-4-methyl-1h-pyrazol-3(2h)-one
CID 58579596
4-(2-aminoethyl)-5-tert-butyl-1,2-dihydro-3H-pyrazol-3-one
CID 4715337
4-(2-Fluoroethyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 84648938
5-Methyl-4-pent-2-ynyl-1,2-dihydropyrazol-3-one
CID 42644211
3-methyl-4-(propan-2-yl)-1H-pyrazol-5-ol
CID 4285009
4-ethyl-3-methyl-1H-pyrazol-5-ol
CID 4285010
5-Isobutyl-4-methyl-1H-pyrazol-3(2H)-one
CID 10130071
4-Isopropyl-1,5-dimethyl-1H-pyrazol-3(2H)-one
CID 12149480
4-(3,3-Dimethylbutyl)-5-methyl-1,2-dihydropyrazol-3-one
CID 20792988
2-butyl-4,5-ditert-butyl-1H-pyrazol-3-one
CID 20872021
5-Tert-butyl-4-methyl-1,2-dihydropyrazol-3-one
CID 21327346
4,5-ditert-butyl-2-methyl-1H-pyrazol-3-one
CID 23592097

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4,5-ditert-butyl-1,2-dihydropyrazol-3-one (CID 89292922) is 4,5-ditert-butyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4,5-ditert-butyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4,5-ditert-butyl-1,2-dihydropyrazol-3-one is CC(C)(C)c1[nH][nH]c(=O)c1C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-1,2-dihydropyrazol-3-one?
The InChIKey is MNJBIJUTUZMPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-10(2,3)7-8(11(4,5)6)12-13-9(7)14/h1-6H3,(H2,12,13,14).
What are the key properties of 4,5-ditert-butyl-1,2-dihydropyrazol-3-one?
4,5-ditert-butyl-1,2-dihydropyrazol-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 89292922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).