ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate

C23H20ClN3O3 — CID 4700462

IUPACethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C23H20ClN3O3/c1-3-29-21-11-10-16(13-20(21)24)22-18(12-17(14-25)23(28)30-4-2)15-27(26-22)19-8-6-5-7-9-19/h5-13,15H,3-4H2,1-2H3
InChIKeyRSHGIJRDJJHHPF-UHFFFAOYSA-N
MW421.88 g/mol
LogP5.06
Rot. Bonds7

About ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate

ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 4700462) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID4700462
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Nameethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OCC)c(Cl)c1
InChIInChI=1S/C23H20ClN3O3/c1-3-29-21-11-10-16(13-20(21)24)22-18(12-17(14-25)23(28)30-4-2)15-27(26-22)19-8-6-5-7-9-19/h5-13,15H,3-4H2,1-2H3
InChIKeyRSHGIJRDJJHHPF-UHFFFAOYSA-N
XLogP5.06
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.88
LogP ≤ 55.06
H-Bond Donors ≤ 50
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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Related Compounds

(Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 18806399
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 22529219
3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
CID 2410978
ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate
CID 4699800
ethyl (Z)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 6193239
ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4700833
3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 4700489
ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2815116
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248
ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 18806133
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2025355
(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 ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate (CID 4700462) is ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OCC)c(Cl)c1.
What is the InChIKey of ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is RSHGIJRDJJHHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-3-29-21-11-10-16(13-20(21)24)22-18(12-17(14-25)23(28)30-4-2)15-27(26-22)19-8-6-5-7-9-19/h5-13,15H,3-4H2,1-2H3.
What are the key properties of ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 421.88 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 4700462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).