2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one

C11H18N2O — CID 131196776

IUPAC2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one
SMILESCC(C(=O)c1ccn(C)n1)C(C)(C)C
InChIInChI=1S/C11H18N2O/c1-8(11(2,3)4)10(14)9-6-7-13(5)12-9/h6-8H,1-5H3
InChIKeyZINGTVLSUGIGQX-UHFFFAOYSA-N
MW194.28 g/mol
LogP2.29
Rot. Bonds2

About 2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one

2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one (PubChem CID 131196776) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one.

Molecular Properties

Compound Name2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one
PubChem CID131196776
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one
SMILESCC(C(=O)c1ccn(C)n1)C(C)(C)C
InChIInChI=1S/C11H18N2O/c1-8(11(2,3)4)10(14)9-6-7-13(5)12-9/h6-8H,1-5H3
InChIKeyZINGTVLSUGIGQX-UHFFFAOYSA-N
XLogP2.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one?
The IUPAC name of 2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one (CID 131196776) is 2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one.
What is the SMILES notation for 2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one?
The canonical SMILES for 2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one is CC(C(=O)c1ccn(C)n1)C(C)(C)C.
What is the InChIKey of 2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one?
The InChIKey is ZINGTVLSUGIGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-8(11(2,3)4)10(14)9-6-7-13(5)12-9/h6-8H,1-5H3.
What are the key properties of 2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one?
2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one has a molecular weight of 194.28 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethyl-1-(1-methylpyrazol-3-yl)butan-1-one is sourced from PubChem (CID 131196776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).