(2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one

C11H14N2O — CID 12791881

IUPAC(2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)n1nc(C)cc1C
InChIInChI=1S/C11H14N2O/c1-4-5-6-7-11(14)13-10(3)8-9(2)12-13/h4-8H,1-3H3/b5-4+,7-6+
InChIKeyMVGIWDZIXOUQKM-YTXTXJHMSA-N
MW190.25 g/mol
LogP2.27
Rot. Bonds2

About (2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one

(2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one (PubChem CID 12791881) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is (2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one
PubChem CID12791881
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name(2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)n1nc(C)cc1C
InChIInChI=1S/C11H14N2O/c1-4-5-6-7-11(14)13-10(3)8-9(2)12-13/h4-8H,1-3H3/b5-4+,7-6+
InChIKeyMVGIWDZIXOUQKM-YTXTXJHMSA-N
XLogP2.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one (CID 12791881) is (2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)n1nc(C)cc1C.
What is the InChIKey of (2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one?
The InChIKey is MVGIWDZIXOUQKM-YTXTXJHMSA-N. The full InChI is InChI=1S/C11H14N2O/c1-4-5-6-7-11(14)13-10(3)8-9(2)12-13/h4-8H,1-3H3/b5-4+,7-6+.
What are the key properties of (2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one?
(2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one has a molecular weight of 190.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(3,5-dimethylpyrazol-1-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 12791881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).