ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate

C26H21N3O2 — CID 164625862

IUPACethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2nn(C)cc2-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C26H21N3O2/c1-3-31-26(30)18-12-13-27-24(15-18)25-23(16-29(2)28-25)22-14-17-8-4-5-9-19(17)20-10-6-7-11-21(20)22/h4-16H,3H2,1-2H3
InChIKeyHYDISGZXIDDXOR-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.63
Rot. Bonds4

About ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate

ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate (PubChem CID 164625862) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate
PubChem CID164625862
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Nameethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2nn(C)cc2-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C26H21N3O2/c1-3-31-26(30)18-12-13-27-24(15-18)25-23(16-29(2)28-25)22-14-17-8-4-5-9-19(17)20-10-6-7-11-21(20)22/h4-16H,3H2,1-2H3
InChIKeyHYDISGZXIDDXOR-UHFFFAOYSA-N
XLogP5.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate?
The IUPAC name of ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate (CID 164625862) is ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate is CCOC(=O)c1ccnc(-c2nn(C)cc2-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate?
The InChIKey is HYDISGZXIDDXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-3-31-26(30)18-12-13-27-24(15-18)25-23(16-29(2)28-25)22-14-17-8-4-5-9-19(17)20-10-6-7-11-21(20)22/h4-16H,3H2,1-2H3.
What are the key properties of ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate?
ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate is sourced from PubChem (CID 164625862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).