3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one

C13H13F3N2O — CID 123705870

IUPAC3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one
SMILESC=C(C=C(C(=C)C(F)(F)F)c1ccn(C)n1)C(C)=O
InChIInChI=1S/C13H13F3N2O/c1-8(10(3)19)7-11(9(2)13(14,15)16)12-5-6-18(4)17-12/h5-7H,1-2H2,3-4H3
InChIKeyNPANFVHKCFPVDD-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.07
Rot. Bonds4

About 3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one

3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one (PubChem CID 123705870) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one.

Molecular Properties

Compound Name3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one
PubChem CID123705870
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one
SMILESC=C(C=C(C(=C)C(F)(F)F)c1ccn(C)n1)C(C)=O
InChIInChI=1S/C13H13F3N2O/c1-8(10(3)19)7-11(9(2)13(14,15)16)12-5-6-18(4)17-12/h5-7H,1-2H2,3-4H3
InChIKeyNPANFVHKCFPVDD-UHFFFAOYSA-N
XLogP3.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.07
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 3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one?
The IUPAC name of 3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one (CID 123705870) is 3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one.
What is the SMILES notation for 3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one?
The canonical SMILES for 3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one is C=C(C=C(C(=C)C(F)(F)F)c1ccn(C)n1)C(C)=O.
What is the InChIKey of 3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one?
The InChIKey is NPANFVHKCFPVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c1-8(10(3)19)7-11(9(2)13(14,15)16)12-5-6-18(4)17-12/h5-7H,1-2H2,3-4H3.
What are the key properties of 3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one?
3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one has a molecular weight of 270.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-(1-methylpyrazol-3-yl)-6-(trifluoromethyl)hepta-4,6-dien-2-one is sourced from PubChem (CID 123705870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).