methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate

C21H16N4O2 — CID 11508699

IUPACmethyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3cn[nH]c3-c3ccccn3)ccn2)cc1
InChIInChI=1S/C21H16N4O2/c1-27-21(26)15-7-5-14(6-8-15)19-12-16(9-11-23-19)17-13-24-25-20(17)18-4-2-3-10-22-18/h2-13H,1H3,(H,24,25)
InChIKeyOWNLAEXAPHTKPH-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.99
Rot. Bonds4

About methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate

methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate (PubChem CID 11508699) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate
PubChem CID11508699
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Namemethyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3cn[nH]c3-c3ccccn3)ccn2)cc1
InChIInChI=1S/C21H16N4O2/c1-27-21(26)15-7-5-14(6-8-15)19-12-16(9-11-23-19)17-13-24-25-20(17)18-4-2-3-10-22-18/h2-13H,1H3,(H,24,25)
InChIKeyOWNLAEXAPHTKPH-UHFFFAOYSA-N
XLogP3.99
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate?
The IUPAC name of methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate (CID 11508699) is methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate is COC(=O)c1ccc(-c2cc(-c3cn[nH]c3-c3ccccn3)ccn2)cc1.
What is the InChIKey of methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate?
The InChIKey is OWNLAEXAPHTKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-27-21(26)15-7-5-14(6-8-15)19-12-16(9-11-23-19)17-13-24-25-20(17)18-4-2-3-10-22-18/h2-13H,1H3,(H,24,25).
What are the key properties of methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate?
methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate has a molecular weight of 356.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]benzoate is sourced from PubChem (CID 11508699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).