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

C19H19N3O5 — CID 2389817

IUPAC3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(OC)cc1
InChIInChI=1S/C19H19N3O5/c1-3-27-19(25)14(11-20)10-15-12-22(9-8-17(23)24)21-18(15)13-4-6-16(26-2)7-5-13/h4-7,10,12H,3,8-9H2,1-2H3,(H,23,24)/b14-10+
InChIKeyFCWHIELKFUQLGG-GXDHUFHOSA-N
MW369.38 g/mol
LogP2.50
Rot. Bonds8

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

3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid (PubChem CID 2389817) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
PubChem CID2389817
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(OC)cc1
InChIInChI=1S/C19H19N3O5/c1-3-27-19(25)14(11-20)10-15-12-22(9-8-17(23)24)21-18(15)13-4-6-16(26-2)7-5-13/h4-7,10,12H,3,8-9H2,1-2H3,(H,23,24)/b14-10+
InChIKeyFCWHIELKFUQLGG-GXDHUFHOSA-N
XLogP2.50
TPSA114.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 882911
3-[1-benzyl-3-(2-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 2526129
1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 2608796
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
methyl 3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 740223
(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methanol
CID 16187569
1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinol
CID 16191407
ethyl N-methyl-N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}glycinate
CID 23724044
1-(3-Cyano-4-octyloxy-phenyl)-1H-pyrazole-4-carboxylic acid
CID 44382634
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 145966690
(E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145966759
(E)-3-[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145977002

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid (CID 2389817) is 3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid is CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)O)nc1-c1ccc(OC)cc1.
What is the InChIKey of 3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is FCWHIELKFUQLGG-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-3-27-19(25)14(11-20)10-15-12-22(9-8-17(23)24)21-18(15)13-4-6-16(26-2)7-5-13/h4-7,10,12H,3,8-9H2,1-2H3,(H,23,24)/b14-10+.
What are the key properties of 3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid?
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 369.38 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 2389817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).