3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one

C12H20N2O — CID 114972598

IUPAC3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
SMILESCC(CC(=O)c1ccnn1C)C(C)(C)C
InChIInChI=1S/C12H20N2O/c1-9(12(2,3)4)8-11(15)10-6-7-13-14(10)5/h6-7,9H,8H2,1-5H3
InChIKeyBDMDIWVMERFTON-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.68
Rot. Bonds3

About 3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one

3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one (PubChem CID 114972598) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one.

Molecular Properties

Compound Name3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
PubChem CID114972598
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
SMILESCC(CC(=O)c1ccnn1C)C(C)(C)C
InChIInChI=1S/C12H20N2O/c1-9(12(2,3)4)8-11(15)10-6-7-13-14(10)5/h6-7,9H,8H2,1-5H3
InChIKeyBDMDIWVMERFTON-UHFFFAOYSA-N
XLogP2.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(2-methylpyrazol-3-yl)-4-oxobutanenitrile
CID 114554017
4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 58394964
4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione
CID 106758284
2,3-dimethyl-1-(2-methylpyrazol-3-yl)butan-1-one
CID 114972564
3-methoxy-3-methyl-1-(2-methylpyrazol-3-yl)butan-1-one
CID 103023243
4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid
CID 82407999
4-(2-aminoethyl)-5-methyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116577831
1-(4-bromo-1-methylpyrazol-5-yl)-3,4,4-trimethylpentan-1-one
CID 115814932
6-amino-4,4-dimethyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116574723
3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 82417604
3-(dimethylamino)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 115345752
1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one
CID 105084216

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one?
The IUPAC name of 3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one (CID 114972598) is 3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one.
What is the SMILES notation for 3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one?
The canonical SMILES for 3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one is CC(CC(=O)c1ccnn1C)C(C)(C)C.
What is the InChIKey of 3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one?
The InChIKey is BDMDIWVMERFTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-9(12(2,3)4)8-11(15)10-6-7-13-14(10)5/h6-7,9H,8H2,1-5H3.
What are the key properties of 3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one?
3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one is sourced from PubChem (CID 114972598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).