ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate

C15H14N4O2 — CID 169481120

IUPACethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(-n2ncc(C#N)c2N)cc1
InChIInChI=1S/C15H14N4O2/c1-2-21-14(20)8-5-11-3-6-13(7-4-11)19-15(17)12(9-16)10-18-19/h3-8,10H,2,17H2,1H3
InChIKeyPEQMKSKDICQMNX-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.90
Rot. Bonds4

About ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate

ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate (PubChem CID 169481120) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
PubChem CID169481120
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Nameethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(-n2ncc(C#N)c2N)cc1
InChIInChI=1S/C15H14N4O2/c1-2-21-14(20)8-5-11-3-6-13(7-4-11)19-15(17)12(9-16)10-18-19/h3-8,10H,2,17H2,1H3
InChIKeyPEQMKSKDICQMNX-UHFFFAOYSA-N
XLogP1.90
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate
CID 169479734
4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enamide
CID 170798893
N-[3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enyl]acetamide
CID 169466440
5-amino-1-[4-(3-aminoprop-1-enyl)phenyl]pyrazole-4-carbonitrile
CID 169464456
tert-butyl N-[4-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]but-3-enyl]carbamate
CID 170491449
propan-2-yl 4-(5-amino-4-cyanopyrazol-1-yl)benzoate
CID 75416841
ethyl 3-(2-cyanopyrimidin-5-yl)prop-2-enoate
CID 169480203
(2R)-N-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-2-ethoxybutanamide
CID 94667597
ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
CID 18923354
5-amino-1-[4-(4-methylphenyl)sulfonylphenyl]pyrazole-4-carbonitrile
CID 2448280
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
ethyl (E)-3-(4-propanoylphenyl)prop-2-enoate
CID 18348054

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate (CID 169481120) is ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(-n2ncc(C#N)c2N)cc1.
What is the InChIKey of ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate?
The InChIKey is PEQMKSKDICQMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-2-21-14(20)8-5-11-3-6-13(7-4-11)19-15(17)12(9-16)10-18-19/h3-8,10H,2,17H2,1H3.
What are the key properties of ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate?
ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate has a molecular weight of 282.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 169481120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).