ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate

C21H17N3O2 — CID 700984

IUPACethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H17N3O2/c1-2-26-21(25)17(14-22)13-18-15-24(19-11-7-4-8-12-19)23-20(18)16-9-5-3-6-10-16/h3-13,15H,2H2,1H3/b17-13+
InChIKeyRWDJHBKGGMKKMS-GHRIWEEISA-N
MW343.39 g/mol
LogP4.01
Rot. Bonds5

About ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate (PubChem CID 700984) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
PubChem CID700984
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Nameethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C21H17N3O2/c1-2-26-21(25)17(14-22)13-18-15-24(19-11-7-4-8-12-19)23-20(18)16-9-5-3-6-10-16/h3-13,15H,2H2,1H3/b17-13+
InChIKeyRWDJHBKGGMKKMS-GHRIWEEISA-N
XLogP4.01
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.01
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'}

Analyze ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate (CID 700984) is ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is RWDJHBKGGMKKMS-GHRIWEEISA-N. The full InChI is InChI=1S/C21H17N3O2/c1-2-26-21(25)17(14-22)13-18-15-24(19-11-7-4-8-12-19)23-20(18)16-9-5-3-6-10-16/h3-13,15H,2H2,1H3/b17-13+.
What are the key properties of ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 343.39 g/mol, XLogP of 4.01, 5 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-(1,3-diphenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 700984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).