3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile

C19H20ClN3O3 — CID 7302811

IUPAC3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile
SMILESC=CCOc1c(Cl)cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OCC
InChIInChI=1S/C19H20ClN3O3/c1-4-9-26-18-16(20)11-14(12-17(18)25-5-2)10-15-13(3)22-23(19(15)24)8-6-7-21/h4,10-12H,1,5-6,8-9H2,2-3H3/b15-10-
InChIKeyLHYLOFDZVRRZRA-GDNBJRDFSA-N
MW373.84 g/mol
LogP3.82
Rot. Bonds8

About 3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile

3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile (PubChem CID 7302811) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile
PubChem CID7302811
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile
SMILESC=CCOc1c(Cl)cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OCC
InChIInChI=1S/C19H20ClN3O3/c1-4-9-26-18-16(20)11-14(12-17(18)25-5-2)10-15-13(3)22-23(19(15)24)8-6-7-21/h4,10-12H,1,5-6,8-9H2,2-3H3/b15-10-
InChIKeyLHYLOFDZVRRZRA-GDNBJRDFSA-N
XLogP3.82
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.82
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile (CID 7302811) is 3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile is C=CCOc1c(Cl)cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OCC.
What is the InChIKey of 3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile?
The InChIKey is LHYLOFDZVRRZRA-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-4-9-26-18-16(20)11-14(12-17(18)25-5-2)10-15-13(3)22-23(19(15)24)8-6-7-21/h4,10-12H,1,5-6,8-9H2,2-3H3/b15-10-.
What are the key properties of 3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile?
3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile has a molecular weight of 373.84 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-4-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]propanenitrile is sourced from PubChem (CID 7302811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).