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

C18H15ClN3O4- — CID 2389783

IUPAC3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCC(=O)[O-])nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O4/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)/p-1/b13-9+
InChIKeyBLPCBPUSPPHAFU-UKTHLTGXSA-M
MW372.79 g/mol
LogP1.81
Rot. Bonds7

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

3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate (PubChem CID 2389783) has the molecular formula C18H15ClN3O4- and a molecular weight of 372.79 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
PubChem CID2389783
Molecular FormulaC18H15ClN3O4-
Molecular Weight372.79 g/mol
Exact Mass372.08
IUPAC Name3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCC(=O)[O-])nc1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O4/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)/p-1/b13-9+
InChIKeyBLPCBPUSPPHAFU-UKTHLTGXSA-M
XLogP1.81
TPSA108.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.79
LogP ≤ 51.81
H-Bond Donors ≤ 50
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-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
CID 7041410
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
3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 2389793
3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 7165581
[2-(methylamino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 7712827
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513411
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 22529219
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2125381
(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513247

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate?
The IUPAC name of 3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate (CID 2389783) is 3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate?
The canonical SMILES for 3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate is CCOC(=O)/C(C#N)=C/c1cn(CCC(=O)[O-])nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate?
The InChIKey is BLPCBPUSPPHAFU-UKTHLTGXSA-M. The full InChI is InChI=1S/C18H16ClN3O4/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)/p-1/b13-9+.
What are the key properties of 3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate?
3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate has a molecular weight of 372.79 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 2389783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).