ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate

C28H23N3O3 — CID 4699800

IUPACethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C28H23N3O3/c1-2-33-28(32)23(18-29)16-24-19-31(25-13-7-4-8-14-25)30-27(24)22-12-9-15-26(17-22)34-20-21-10-5-3-6-11-21/h3-17,19H,2,20H2,1H3
InChIKeyBNVZGGINGHWCRG-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.59
Rot. Bonds8

About ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate

ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 4699800) has the molecular formula C28H23N3O3 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate
PubChem CID4699800
Molecular FormulaC28H23N3O3
Molecular Weight449.51 g/mol
Exact Mass449.17
IUPAC Nameethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C28H23N3O3/c1-2-33-28(32)23(18-29)16-24-19-31(25-13-7-4-8-14-25)30-27(24)22-12-9-15-26(17-22)34-20-21-10-5-3-6-11-21/h3-17,19H,2,20H2,1H3
InChIKeyBNVZGGINGHWCRG-UHFFFAOYSA-N
XLogP5.59
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.59
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

ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 18806133
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 22529219
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
ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4700462
2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 4700033
(Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18806139
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2025355
ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2815116
2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 4700178
(E)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18829966
2-cyano-N-(3-imidazol-1-ylpropyl)-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 3693505

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate (CID 4699800) is ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2)c1.
What is the InChIKey of ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is BNVZGGINGHWCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O3/c1-2-33-28(32)23(18-29)16-24-19-31(25-13-7-4-8-14-25)30-27(24)22-12-9-15-26(17-22)34-20-21-10-5-3-6-11-21/h3-17,19H,2,20H2,1H3.
What are the key properties of ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate?
ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 449.51 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4699800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).