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

C19H18N3O5- — CID 7041410

IUPAC3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
SMILESCCOC(=O)C(C#N)=Cc1cn(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)/p-1
InChIKeyFCWHIELKFUQLGG-UHFFFAOYSA-M
MW368.37 g/mol
LogP1.17
Rot. Bonds8

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

3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate (PubChem CID 7041410) has the molecular formula C19H18N3O5- and a molecular weight of 368.37 g/mol. Its IUPAC name is 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Name3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
PubChem CID7041410
Molecular FormulaC19H18N3O5-
Molecular Weight368.37 g/mol
Exact Mass368.13
IUPAC Name3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
SMILESCCOC(=O)C(C#N)=Cc1cn(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)/p-1
InChIKeyFCWHIELKFUQLGG-UHFFFAOYSA-M
XLogP1.17
TPSA117.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389783
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
CID 7041409
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
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2512413
3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
CID 2103957
3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 2389793
(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513247
ethyl (E)-3-[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-cyanoprop-2-enoate
CID 10070754
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513411
(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
CID 7755123

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate?
The IUPAC name of 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate (CID 7041410) is 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate?
The canonical SMILES for 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate is CCOC(=O)C(C#N)=Cc1cn(CCC(=O)[O-])nc1-c1ccc(OC)cc1.
What is the InChIKey of 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate?
The InChIKey is FCWHIELKFUQLGG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate?
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate has a molecular weight of 368.37 g/mol, XLogP of 1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 7041410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).