3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile

C17H18BrN3O3 — CID 7303047

IUPAC3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile
SMILESCCOc1cc(Br)c(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OC
InChIInChI=1S/C17H18BrN3O3/c1-4-24-16-10-14(18)12(9-15(16)23-3)8-13-11(2)20-21(17(13)22)7-5-6-19/h8-10H,4-5,7H2,1-3H3/b13-8-
InChIKeyHSBHRSSXXINLER-JYRVWZFOSA-N
MW392.25 g/mol
LogP3.37
Rot. Bonds6

About 3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile

3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile (PubChem CID 7303047) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile
PubChem CID7303047
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile
SMILESCCOc1cc(Br)c(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OC
InChIInChI=1S/C17H18BrN3O3/c1-4-24-16-10-14(18)12(9-15(16)23-3)8-13-11(2)20-21(17(13)22)7-5-6-19/h8-10H,4-5,7H2,1-3H3/b13-8-
InChIKeyHSBHRSSXXINLER-JYRVWZFOSA-N
XLogP3.37
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1323050
(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037604
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126048458
4-[(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5337120
2-[5-bromo-4-[[1-(2-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1223132
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 697114
(3Z)-3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-methylpropyl)indol-2-one
CID 126126060
3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 4569267
(4E)-4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126050103
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126237939
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245835
(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126110152

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile (CID 7303047) is 3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile is CCOc1cc(Br)c(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OC.
What is the InChIKey of 3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile?
The InChIKey is HSBHRSSXXINLER-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-4-24-16-10-14(18)12(9-15(16)23-3)8-13-11(2)20-21(17(13)22)7-5-6-19/h8-10H,4-5,7H2,1-3H3/b13-8-.
What are the key properties of 3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile?
3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile has a molecular weight of 392.25 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile is sourced from PubChem (CID 7303047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).