[(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate

C26H20N4O3 — CID 175462342

IUPAC[(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate
SMILESCC(C)n1nc(C#N)c2cc(-c3cc(C(=O)OC(=O)/C=C/c4ccccc4)ccn3)ccc21
InChIInChI=1S/C26H20N4O3/c1-17(2)30-24-10-9-19(14-21(24)23(16-27)29-30)22-15-20(12-13-28-22)26(32)33-25(31)11-8-18-6-4-3-5-7-18/h3-15,17H,1-2H3/b11-8+
InChIKeyFENOYTPXBUZTGO-DHZHZOJOSA-N
MW436.47 g/mol
LogP4.95
Rot. Bonds5

About [(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate

[(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate (PubChem CID 175462342) has the molecular formula C26H20N4O3 and a molecular weight of 436.47 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate
PubChem CID175462342
Molecular FormulaC26H20N4O3
Molecular Weight436.47 g/mol
Exact Mass436.15
IUPAC Name[(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate
SMILESCC(C)n1nc(C#N)c2cc(-c3cc(C(=O)OC(=O)/C=C/c4ccccc4)ccn3)ccc21
InChIInChI=1S/C26H20N4O3/c1-17(2)30-24-10-9-19(14-21(24)23(16-27)29-30)22-15-20(12-13-28-22)26(32)33-25(31)11-8-18-6-4-3-5-7-18/h3-15,17H,1-2H3/b11-8+
InChIKeyFENOYTPXBUZTGO-DHZHZOJOSA-N
XLogP4.95
TPSA97.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate?
The IUPAC name of [(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate (CID 175462342) is [(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate.
What is the SMILES notation for [(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate?
The canonical SMILES for [(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate is CC(C)n1nc(C#N)c2cc(-c3cc(C(=O)OC(=O)/C=C/c4ccccc4)ccn3)ccc21.
What is the InChIKey of [(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate?
The InChIKey is FENOYTPXBUZTGO-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H20N4O3/c1-17(2)30-24-10-9-19(14-21(24)23(16-27)29-30)22-15-20(12-13-28-22)26(32)33-25(31)11-8-18-6-4-3-5-7-18/h3-15,17H,1-2H3/b11-8+.
What are the key properties of [(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate?
[(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enoyl] 2-(3-cyano-1-propan-2-ylindazol-5-yl)pyridine-4-carboxylate is sourced from PubChem (CID 175462342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).