3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole

C11H20N2O — CID 143661078

IUPAC3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole
SMILESCC(=O)C(C)(C)C.Cc1cc(C)[nH]n1
InChIInChI=1S/C6H12O.C5H8N2/c1-5(7)6(2,3)4;1-4-3-5(2)7-6-4/h1-4H3;3H,1-2H3,(H,6,7)
InChIKeyHBGJLBIVOLYODT-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.65
Rot. Bonds

About 3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole

3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole (PubChem CID 143661078) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole
PubChem CID143661078
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole
SMILESCC(=O)C(C)(C)C.Cc1cc(C)[nH]n1
InChIInChI=1S/C6H12O.C5H8N2/c1-5(7)6(2,3)4;1-4-3-5(2)7-6-4/h1-4H3;3H,1-2H3,(H,6,7)
InChIKeyHBGJLBIVOLYODT-UHFFFAOYSA-N
XLogP2.65
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole?
The IUPAC name of 3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole (CID 143661078) is 3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole is CC(=O)C(C)(C)C.Cc1cc(C)[nH]n1.
What is the InChIKey of 3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole?
The InChIKey is HBGJLBIVOLYODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C5H8N2/c1-5(7)6(2,3)4;1-4-3-5(2)7-6-4/h1-4H3;3H,1-2H3,(H,6,7).
What are the key properties of 3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole?
3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole has a molecular weight of 196.29 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-one;3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 143661078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).