3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate

C20H20N3O6- — CID 7041409

IUPAC3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
SMILESCCOC(=O)C(C#N)=Cc1cn(CCC(=O)[O-])nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H21N3O6/c1-4-29-20(26)14(11-21)9-15-12-23(8-7-18(24)25)22-19(15)13-5-6-16(27-2)17(10-13)28-3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,24,25)/p-1
InChIKeyMXUACKCJWHJOEM-UHFFFAOYSA-M
MW398.40 g/mol
LogP1.18
Rot. Bonds9

About 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate

3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate (PubChem CID 7041409) has the molecular formula C20H20N3O6- and a molecular weight of 398.40 g/mol. Its IUPAC name is 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Name3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
PubChem CID7041409
Molecular FormulaC20H20N3O6-
Molecular Weight398.40 g/mol
Exact Mass398.14
IUPAC Name3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
SMILESCCOC(=O)C(C#N)=Cc1cn(CCC(=O)[O-])nc1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H21N3O6/c1-4-29-20(26)14(11-21)9-15-12-23(8-7-18(24)25)22-19(15)13-5-6-16(27-2)17(10-13)28-3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,24,25)/p-1
InChIKeyMXUACKCJWHJOEM-UHFFFAOYSA-M
XLogP1.18
TPSA126.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
CID 7041410
(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513247
3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389783
3-[3-(3-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389751
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389804
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 2389808
3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 2389793
3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
CID 4565903
ethyl 1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 6483989
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513411
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate?
The IUPAC name of 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate (CID 7041409) is 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate?
The canonical SMILES for 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate is CCOC(=O)C(C#N)=Cc1cn(CCC(=O)[O-])nc1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate?
The InChIKey is MXUACKCJWHJOEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N3O6/c1-4-29-20(26)14(11-21)9-15-12-23(8-7-18(24)25)22-19(15)13-5-6-16(27-2)17(10-13)28-3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,24,25)/p-1.
What are the key properties of 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate?
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate has a molecular weight of 398.40 g/mol, XLogP of 1.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 7041409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).