3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid

C18H16BrN3O4 — CID 2389830

IUPAC3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN3O4/c1-2-26-18(25)13(10-20)9-14-11-22(8-7-16(23)24)21-17(14)12-3-5-15(19)6-4-12/h3-6,9,11H,2,7-8H2,1H3,(H,23,24)/b13-9+
InChIKeyASBINWUNEWLUGD-UKTHLTGXSA-N
MW418.25 g/mol
LogP3.26
Rot. Bonds7

About 3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid

3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid (PubChem CID 2389830) has the molecular formula C18H16BrN3O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
PubChem CID2389830
Molecular FormulaC18H16BrN3O4
Molecular Weight418.25 g/mol
Exact Mass417.03
IUPAC Name3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN3O4/c1-2-26-18(25)13(10-20)9-14-11-22(8-7-16(23)24)21-17(14)12-3-5-15(19)6-4-12/h3-6,9,11H,2,7-8H2,1H3,(H,23,24)/b13-9+
InChIKeyASBINWUNEWLUGD-UKTHLTGXSA-N
XLogP3.26
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid (CID 2389830) is 3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid is CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(Br)cc1.
What is the InChIKey of 3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
The InChIKey is ASBINWUNEWLUGD-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H16BrN3O4/c1-2-26-18(25)13(10-20)9-14-11-22(8-7-16(23)24)21-17(14)12-3-5-15(19)6-4-12/h3-6,9,11H,2,7-8H2,1H3,(H,23,24)/b13-9+.
What are the key properties of 3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?
3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid has a molecular weight of 418.25 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 2389830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).