[5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate

C23H19N3O3 — CID 166429599

IUPAC[5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2cncc(-c3cnn(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C23H19N3O3/c1-2-28-21-10-8-17(9-11-21)23(27)29-22-12-18(13-24-15-22)19-14-25-26(16-19)20-6-4-3-5-7-20/h3-16H,2H2,1H3
InChIKeyUYDKGSBKLBBYKR-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.55
Rot. Bonds6

About [5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate

[5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate (PubChem CID 166429599) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is [5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate
PubChem CID166429599
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name[5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2cncc(-c3cnn(-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C23H19N3O3/c1-2-28-21-10-8-17(9-11-21)23(27)29-22-12-18(13-24-15-22)19-14-25-26(16-19)20-6-4-3-5-7-20/h3-16H,2H2,1H3
InChIKeyUYDKGSBKLBBYKR-UHFFFAOYSA-N
XLogP4.55
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate?
The IUPAC name of [5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate (CID 166429599) is [5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate.
What is the SMILES notation for [5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate?
The canonical SMILES for [5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2cncc(-c3cnn(-c4ccccc4)c3)c2)cc1.
What is the InChIKey of [5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate?
The InChIKey is UYDKGSBKLBBYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-2-28-21-10-8-17(9-11-21)23(27)29-22-12-18(13-24-15-22)19-14-25-26(16-19)20-6-4-3-5-7-20/h3-16H,2H2,1H3.
What are the key properties of [5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate?
[5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate has a molecular weight of 385.42 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-phenylpyrazol-4-yl)-3-pyridinyl] 4-ethoxybenzoate is sourced from PubChem (CID 166429599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).