ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate

C13H14N4O2 — CID 2316455

IUPACethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCC#N)nc1C
InChIInChI=1S/C13H14N4O2/c1-3-19-13(18)11(8-15)7-12-9-17(6-4-5-14)16-10(12)2/h7,9H,3-4,6H2,1-2H3/b11-7+
InChIKeyKLFAZFOAHCIYFQ-YRNVUSSQSA-N
MW258.28 g/mol
LogP1.58
Rot. Bonds5

About ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2316455) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID2316455
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Nameethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cn(CCC#N)nc1C
InChIInChI=1S/C13H14N4O2/c1-3-19-13(18)11(8-15)7-12-9-17(6-4-5-14)16-10(12)2/h7,9H,3-4,6H2,1-2H3/b11-7+
InChIKeyKLFAZFOAHCIYFQ-YRNVUSSQSA-N
XLogP1.58
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.58
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

2-cyano-3-(1,3-dimethyl-1H-pyrazol-4-yl)acrylamide
CID 840773
(2E)-3-(1,3-Dimethyl-1H-pyrazol-4-yl)-2-propenoic acid
CID 6282957
3-(1,5-Dimethyl-1H-pyrazol-4-yl)-2-propenoic acid
CID 5374061
3-(1,5-Dimethylpyrazol-4-yl)prop-2-enoic acid
CID 597172
ethyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
CID 168800455
tert-butyl (E)-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
CID 172536412
ethyl (E)-2-fluoro-3-[3-methyl-1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate
CID 176906523
methyl (Z)-2-cyano-3-(1,3-dimethylpyrazol-4-yl)prop-2-enoate
CID 840746
(2E)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 5374719
beta-(1-Methyl-5-cyano-4-pyrazolyl)acrylic acid
CID 910130
3-(1,5-Dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid
CID 79726690
(E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid
CID 83089049

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 2316455) is ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cn(CCC#N)nc1C.
What is the InChIKey of ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is KLFAZFOAHCIYFQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-3-19-13(18)11(8-15)7-12-9-17(6-4-5-14)16-10(12)2/h7,9H,3-4,6H2,1-2H3/b11-7+.
What are the key properties of ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 258.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2316455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).