2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate

C22H20N4O3 — CID 2078638

IUPAC2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C22H20N4O3/c1-28-10-11-29-22(27)19(13-23)12-20-16-26(15-17-6-3-2-4-7-17)25-21(20)18-8-5-9-24-14-18/h2-9,12,14,16H,10-11,15H2,1H3/b19-12+
InChIKeyVNQQMCHWWLGWRY-XDHOZWIPSA-N
MW388.43 g/mol
LogP3.09
Rot. Bonds8

About 2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate

2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate (PubChem CID 2078638) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate
PubChem CID2078638
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C22H20N4O3/c1-28-10-11-29-22(27)19(13-23)12-20-16-26(15-17-6-3-2-4-7-17)25-21(20)18-8-5-9-24-14-18/h2-9,12,14,16H,10-11,15H2,1H3/b19-12+
InChIKeyVNQQMCHWWLGWRY-XDHOZWIPSA-N
XLogP3.09
TPSA90.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate (CID 2078638) is 2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate is COCCOC(=O)/C(C#N)=C/c1cn(Cc2ccccc2)nc1-c1cccnc1.
What is the InChIKey of 2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate?
The InChIKey is VNQQMCHWWLGWRY-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-28-10-11-29-22(27)19(13-23)12-20-16-26(15-17-6-3-2-4-7-17)25-21(20)18-8-5-9-24-14-18/h2-9,12,14,16H,10-11,15H2,1H3/b19-12+.
What are the key properties of 2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate?
2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate has a molecular weight of 388.43 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 2078638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).