ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate

C29H25N3O2 — CID 25358370

IUPACethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(N2N=C(/C=C/c3ccccc3)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C29H25N3O2/c1-2-34-29(33)25(21-30)19-23-14-17-27(18-15-23)32-28(24-11-7-4-8-12-24)20-26(31-32)16-13-22-9-5-3-6-10-22/h3-19,28H,2,20H2,1H3/b16-13+,25-19+/t28-/m1/s1
InChIKeyWWNKCKILGBXFER-SOUXEIOYSA-N
MW447.54 g/mol
LogP6.18
Rot. Bonds7

About ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate (PubChem CID 25358370) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate
PubChem CID25358370
Molecular FormulaC29H25N3O2
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Nameethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(N2N=C(/C=C/c3ccccc3)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C29H25N3O2/c1-2-34-29(33)25(21-30)19-23-14-17-27(18-15-23)32-28(24-11-7-4-8-12-24)20-26(31-32)16-13-22-9-5-3-6-10-22/h3-19,28H,2,20H2,1H3/b16-13+,25-19+/t28-/m1/s1
InChIKeyWWNKCKILGBXFER-SOUXEIOYSA-N
XLogP6.18
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate (CID 25358370) is ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(N2N=C(/C=C/c3ccccc3)C[C@@H]2c2ccccc2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate?
The InChIKey is WWNKCKILGBXFER-SOUXEIOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c1-2-34-29(33)25(21-30)19-23-14-17-27(18-15-23)32-28(24-11-7-4-8-12-24)20-26(31-32)16-13-22-9-5-3-6-10-22/h3-19,28H,2,20H2,1H3/b16-13+,25-19+/t28-/m1/s1.
What are the key properties of ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate has a molecular weight of 447.54 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-[(3R)-3-phenyl-5-[(E)-2-phenylethenyl]-3,4-dihydropyrazol-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 25358370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).