3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one

C12H20N2O — CID 105091756

IUPAC3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one
SMILESCCC(C)CC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C12H20N2O/c1-6-8(2)7-11(15)12-9(3)13-14(5)10(12)4/h8H,6-7H2,1-5H3
InChIKeySNWQBQZKJMQYKO-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.66
Rot. Bonds4

About 3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one

3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one (PubChem CID 105091756) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one.

Molecular Properties

Compound Name3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one
PubChem CID105091756
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one
SMILESCCC(C)CC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C12H20N2O/c1-6-8(2)7-11(15)12-9(3)13-14(5)10(12)4/h8H,6-7H2,1-5H3
InChIKeySNWQBQZKJMQYKO-UHFFFAOYSA-N
XLogP2.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoate
CID 124872087
N-(3-bromobutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114312498
4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one
CID 105091343
N-(1-aminobutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 63754459
1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1,3-dione
CID 63319605
N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide
CID 63395629
N-(4-amino-1,3-dimethylpyrazol-5-yl)-3-methylpentanamide
CID 114873543
N-(2-amino-3-hydroxybutyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 64541906
N-(4-aminobutan-2-yl)-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 63225554
N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114308682
1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-1-one
CID 105104374
1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide
CID 97065090

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one?
The IUPAC name of 3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one (CID 105091756) is 3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one.
What is the SMILES notation for 3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one?
The canonical SMILES for 3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one is CCC(C)CC(=O)c1c(C)nn(C)c1C.
What is the InChIKey of 3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one?
The InChIKey is SNWQBQZKJMQYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-6-8(2)7-11(15)12-9(3)13-14(5)10(12)4/h8H,6-7H2,1-5H3.
What are the key properties of 3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one?
3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-one is sourced from PubChem (CID 105091756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).