(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one

C22H26N2O3 — CID 144798902

IUPAC(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one
SMILESC=C/C(=C\C)C(=O)/C=C/c1cc(-c2cc(CCC)c(OC)c(OC)c2)n[nH]1
InChIInChI=1S/C22H26N2O3/c1-6-9-16-12-17(13-21(26-4)22(16)27-5)19-14-18(23-24-19)10-11-20(25)15(7-2)8-3/h7-8,10-14H,2,6,9H2,1,3-5H3,(H,23,24)/b11-10+,15-8+
InChIKeyNKFOXBBXXWYOHN-OQYPFEDXSA-N
MW366.46 g/mol
LogP4.76
Rot. Bonds9

About (1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one

(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one (PubChem CID 144798902) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one
PubChem CID144798902
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one
SMILESC=C/C(=C\C)C(=O)/C=C/c1cc(-c2cc(CCC)c(OC)c(OC)c2)n[nH]1
InChIInChI=1S/C22H26N2O3/c1-6-9-16-12-17(13-21(26-4)22(16)27-5)19-14-18(23-24-19)10-11-20(25)15(7-2)8-3/h7-8,10-14H,2,6,9H2,1,3-5H3,(H,23,24)/b11-10+,15-8+
InChIKeyNKFOXBBXXWYOHN-OQYPFEDXSA-N
XLogP4.76
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
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 (1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one (CID 144798902) is (1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one is C=C/C(=C\C)C(=O)/C=C/c1cc(-c2cc(CCC)c(OC)c(OC)c2)n[nH]1.
What is the InChIKey of (1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one?
The InChIKey is NKFOXBBXXWYOHN-OQYPFEDXSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-6-9-16-12-17(13-21(26-4)22(16)27-5)19-14-18(23-24-19)10-11-20(25)15(7-2)8-3/h7-8,10-14H,2,6,9H2,1,3-5H3,(H,23,24)/b11-10+,15-8+.
What are the key properties of (1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one?
(1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one has a molecular weight of 366.46 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-[3-(3,4-dimethoxy-5-propylphenyl)-1H-pyrazol-5-yl]-4-ethenylhexa-1,4-dien-3-one is sourced from PubChem (CID 144798902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).