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

C15H16N2O2 — CID 19556586

IUPAC(2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one
SMILESCC(/C=C/C(=O)c1cn(C)nc1C)=C\c1ccco1
InChIInChI=1S/C15H16N2O2/c1-11(9-13-5-4-8-19-13)6-7-15(18)14-10-17(3)16-12(14)2/h4-10H,1-3H3/b7-6+,11-9+
InChIKeyPQTWKEZTBUADBY-RXUIJTJXSA-N
MW256.31 g/mol
LogP3.16
Rot. Bonds4

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

(2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one (PubChem CID 19556586) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is (2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one
PubChem CID19556586
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name(2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one
SMILESCC(/C=C/C(=O)c1cn(C)nc1C)=C\c1ccco1
InChIInChI=1S/C15H16N2O2/c1-11(9-13-5-4-8-19-13)6-7-15(18)14-10-17(3)16-12(14)2/h4-10H,1-3H3/b7-6+,11-9+
InChIKeyPQTWKEZTBUADBY-RXUIJTJXSA-N
XLogP3.16
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.16
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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Related Compounds

1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one
CID 102802822
(2E,4E)-1-(3-bromophenyl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one
CID 19551056
[4-(1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 844559
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19554931
1-(1,3-dimethylpyrazol-4-yl)-2,2-difluoropropan-1-one
CID 130634206
3-(2,5-dimethoxyphenyl)-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 4866968
(E)-3-[2-(difluoromethoxy)phenyl]-1-(1,3-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19556546
1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 4867077
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-[5-[(2-methylphenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19556544
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954
(E,E)-3-(furan-2-yl)-2-methyl-N-(1,2,4-triazol-4-yl)prop-2-en-1-imine
CID 6878580
(E,4Z)-7-(furan-2-yl)-4-(furan-2-ylmethylidene)hept-6-ene-2,5-dione
CID 121298354

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one (CID 19556586) is (2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one is CC(/C=C/C(=O)c1cn(C)nc1C)=C\c1ccco1.
What is the InChIKey of (2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one?
The InChIKey is PQTWKEZTBUADBY-RXUIJTJXSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11(9-13-5-4-8-19-13)6-7-15(18)14-10-17(3)16-12(14)2/h4-10H,1-3H3/b7-6+,11-9+.
What are the key properties of (2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one?
(2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one has a molecular weight of 256.31 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one is sourced from PubChem (CID 19556586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).