(2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one

C16H18N2O2 — CID 19540981

IUPAC(2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one
SMILESCCn1ncc(C(=O)/C=C/C(C)=C/c2ccco2)c1C
InChIInChI=1S/C16H18N2O2/c1-4-18-13(3)15(11-17-18)16(19)8-7-12(2)10-14-6-5-9-20-14/h5-11H,4H2,1-3H3/b8-7+,12-10+
InChIKeyHWSACPPKCHXLDA-DCXZXJRMSA-N
MW270.33 g/mol
LogP3.65
Rot. Bonds5

About (2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one

(2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one (PubChem CID 19540981) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one
PubChem CID19540981
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one
SMILESCCn1ncc(C(=O)/C=C/C(C)=C/c2ccco2)c1C
InChIInChI=1S/C16H18N2O2/c1-4-18-13(3)15(11-17-18)16(19)8-7-12(2)10-14-6-5-9-20-14/h5-11H,4H2,1-3H3/b8-7+,12-10+
InChIKeyHWSACPPKCHXLDA-DCXZXJRMSA-N
XLogP3.65
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one (CID 19540981) is (2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one is CCn1ncc(C(=O)/C=C/C(C)=C/c2ccco2)c1C.
What is the InChIKey of (2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one?
The InChIKey is HWSACPPKCHXLDA-DCXZXJRMSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-4-18-13(3)15(11-17-18)16(19)8-7-12(2)10-14-6-5-9-20-14/h5-11H,4H2,1-3H3/b8-7+,12-10+.
What are the key properties of (2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one?
(2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one has a molecular weight of 270.33 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(1-ethyl-5-methylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one is sourced from PubChem (CID 19540981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).