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

C12H18N2O — CID 105104474

IUPAC1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one
SMILESC=CCCC(=O)Cc1c(C)nn(C)c1C
InChIInChI=1S/C12H18N2O/c1-5-6-7-11(15)8-12-9(2)13-14(4)10(12)3/h5H,1,6-8H2,2-4H3
InChIKeyVWFPHPVIPREGRG-UHFFFAOYSA-N
MW206.29 g/mol
LogP2.11
Rot. Bonds5

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

1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one (PubChem CID 105104474) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one.

Molecular Properties

Compound Name1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one
PubChem CID105104474
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one
SMILESC=CCCC(=O)Cc1c(C)nn(C)c1C
InChIInChI=1S/C12H18N2O/c1-5-6-7-11(15)8-12-9(2)13-14(4)10(12)3/h5H,1,6-8H2,2-4H3
InChIKeyVWFPHPVIPREGRG-UHFFFAOYSA-N
XLogP2.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.11
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)pent-4-en-2-one
CID 105083092
1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one
CID 105086358
1-cyclopropyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-one
CID 105104099
5-phenyl-1-(1,3,5-trimethylpyrazol-4-yl)pentan-2-one
CID 105093132
1-cyclopropyl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105107419
1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-1-one
CID 105104374
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-[(1,3,5-trimethylpyrazol-4-yl)methyl]pent-4-en-1-amine
CID 78993034
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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one?
The IUPAC name of 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one (CID 105104474) is 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one.
What is the SMILES notation for 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one?
The canonical SMILES for 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one is C=CCCC(=O)Cc1c(C)nn(C)c1C.
What is the InChIKey of 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one?
The InChIKey is VWFPHPVIPREGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-5-6-7-11(15)8-12-9(2)13-14(4)10(12)3/h5H,1,6-8H2,2-4H3.
What are the key properties of 1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one?
1-(1,3,5-trimethylpyrazol-4-yl)hex-5-en-2-one has a molecular weight of 206.29 g/mol, XLogP of 2.11, 5 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)hex-5-en-2-one is sourced from PubChem (CID 105104474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).