ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate

C15H13N3O2 — CID 110209154

IUPACethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)12(9-16)8-13-10-17-18-14(13)11-6-4-3-5-7-11/h3-8,10H,2H2,1H3,(H,17,18)
InChIKeyBKNNQPUDNAEYAZ-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.55
Rot. Bonds4

About ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate

ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate (PubChem CID 110209154) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
PubChem CID110209154
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Nameethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cn[nH]c1-c1ccccc1
InChIInChI=1S/C15H13N3O2/c1-2-20-15(19)12(9-16)8-13-10-17-18-14(13)11-6-4-3-5-7-11/h3-8,10H,2H2,1H3,(H,17,18)
InChIKeyBKNNQPUDNAEYAZ-UHFFFAOYSA-N
XLogP2.55
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

butyl (E)-2-cyano-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enoate
CID 75413608
ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate
CID 24828379
(Z)-2-cyano-N-(3-methylphenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 18806970
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559357
(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile
CID 6128854
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 47495325
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
2-cyano-N-cycloheptyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 4198925
(E)-2-cyano-N-cyclohexyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 6291228
(E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559365
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate (CID 110209154) is ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate is CCOC(=O)C(C#N)=Cc1cn[nH]c1-c1ccccc1.
What is the InChIKey of ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate?
The InChIKey is BKNNQPUDNAEYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-2-20-15(19)12(9-16)8-13-10-17-18-14(13)11-6-4-3-5-7-11/h3-8,10H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate?
ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate has a molecular weight of 267.29 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 110209154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).