(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one

C18H18N4O — CID 19569717

IUPAC(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)c(C)n1
InChIInChI=1S/C18H18N4O/c1-3-22-12-16(14(2)20-22)6-9-18(23)15-4-7-17(8-5-15)21-11-10-19-13-21/h4-13H,3H2,1-2H3/b9-6+
InChIKeyHIBVPQQCCMTKPG-RMKNXTFCSA-N
MW306.37 g/mol
LogP3.29
Rot. Bonds5

About (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one

(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one (PubChem CID 19569717) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
PubChem CID19569717
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
SMILESCCn1cc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)c(C)n1
InChIInChI=1S/C18H18N4O/c1-3-22-12-16(14(2)20-22)6-9-18(23)15-4-7-17(8-5-15)21-11-10-19-13-21/h4-13H,3H2,1-2H3/b9-6+
InChIKeyHIBVPQQCCMTKPG-RMKNXTFCSA-N
XLogP3.29
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 17129313
(E)-3-(2-ethoxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 15944639
(E)-1-(4-imidazol-1-ylphenyl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 17022741
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19565337
(E)-1-(4-imidazol-1-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 19541191
(E)-3-(4-hydroxyphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 172994200
(E)-1-(4-imidazol-1-ylphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 19569707
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 6311565
(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enoic acid
CID 92860596
(E)-3-(4-tert-butylphenyl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one
CID 19541225
(E)-1-(4-fluorophenyl)-4-(4-imidazol-1-ylphenyl)but-2-ene-1,4-dione
CID 125485189
(Z)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-enamide
CID 55268244

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one (CID 19569717) is (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one is CCn1cc(/C=C/C(=O)c2ccc(-n3ccnc3)cc2)c(C)n1.
What is the InChIKey of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
The InChIKey is HIBVPQQCCMTKPG-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H18N4O/c1-3-22-12-16(14(2)20-22)6-9-18(23)15-4-7-17(8-5-15)21-11-10-19-13-21/h4-13H,3H2,1-2H3/b9-6+.
What are the key properties of (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one?
(E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one has a molecular weight of 306.37 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-imidazol-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19569717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).