methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate

C26H21N5O2 — CID 129315428

IUPACmethyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc(-c3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)cn2)c1
InChIInChI=1S/C26H21N5O2/c1-33-26(32)21-9-5-6-18(12-21)16-31-17-22(14-29-31)20-10-11-27-23(13-20)25-28-15-24(30-25)19-7-3-2-4-8-19/h2-15,17H,16H2,1H3,(H,28,30)
InChIKeyBPTPUOFRKDYIDE-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.84
Rot. Bonds6

About methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate

methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate (PubChem CID 129315428) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate
PubChem CID129315428
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Namemethyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2cc(-c3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)cn2)c1
InChIInChI=1S/C26H21N5O2/c1-33-26(32)21-9-5-6-18(12-21)16-31-17-22(14-29-31)20-10-11-27-23(13-20)25-28-15-24(30-25)19-7-3-2-4-8-19/h2-15,17H,16H2,1H3,(H,28,30)
InChIKeyBPTPUOFRKDYIDE-UHFFFAOYSA-N
XLogP4.84
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate (CID 129315428) is methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate is COC(=O)c1cccc(Cn2cc(-c3ccnc(-c4ncc(-c5ccccc5)[nH]4)c3)cn2)c1.
What is the InChIKey of methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate?
The InChIKey is BPTPUOFRKDYIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-33-26(32)21-9-5-6-18(12-21)16-31-17-22(14-29-31)20-10-11-27-23(13-20)25-28-15-24(30-25)19-7-3-2-4-8-19/h2-15,17H,16H2,1H3,(H,28,30).
What are the key properties of methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate?
methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate has a molecular weight of 435.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-(5-phenyl-1H-imidazol-2-yl)-4-pyridinyl]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 129315428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).