1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one

C11H16N2O — CID 105083092

IUPAC1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1c(C)nn(C)c1C
InChIInChI=1S/C11H16N2O/c1-5-6-10(14)7-11-8(2)12-13(4)9(11)3/h5H,1,6-7H2,2-4H3
InChIKeyQULAMGIIARTDES-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.72
Rot. Bonds4

About 1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one

1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one (PubChem CID 105083092) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one.

Molecular Properties

Compound Name1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one
PubChem CID105083092
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one
SMILESC=CCC(=O)Cc1c(C)nn(C)c1C
InChIInChI=1S/C11H16N2O/c1-5-6-10(14)7-11-8(2)12-13(4)9(11)3/h5H,1,6-7H2,2-4H3
InChIKeyQULAMGIIARTDES-UHFFFAOYSA-N
XLogP1.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one
CID 105104474
1-(4-bromo-1,3-dimethylpyrazol-5-yl)pent-4-en-2-one
CID 116659405
1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105104099
1-cyclopropyl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105107419
1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one
CID 105086358
2-[prop-2-enyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
CID 79263566
4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one
CID 105091343
N-[4-(prop-2-enylcarbamoylamino)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 39193239
1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236
1-(1-butan-2-ylpyrazol-3-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105105441
5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one
CID 105093132
1-piperidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705889

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one?
The IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one (CID 105083092) is 1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one.
What is the SMILES notation for 1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one?
The canonical SMILES for 1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one is C=CCC(=O)Cc1c(C)nn(C)c1C.
What is the InChIKey of 1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one?
The InChIKey is QULAMGIIARTDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-5-6-10(14)7-11-8(2)12-13(4)9(11)3/h5H,1,6-7H2,2-4H3.
What are the key properties of 1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one?
1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one has a molecular weight of 192.26 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,5-trimethylpyrazol-4-yl)pent-4-en-2-one is sourced from PubChem (CID 105083092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).