2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine

C46H42N6O2 — CID 44530461

IUPAC2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine
SMILESCc1ccc(-c2ccn(Cc3cccc(OCc4ccccc4)c3)n2)cn1.Cc1ccc(-c2ccnn2Cc2cccc(OCc3ccccc3)c2)cn1
InChIInChI=1S/2C23H21N3O/c1-18-10-11-21(15-24-18)23-12-13-26(25-23)16-20-8-5-9-22(14-20)27-17-19-6-3-2-4-7-19;1-18-10-11-21(15-24-18)23-12-13-25-26(23)16-20-8-5-9-22(14-20)27-17-19-6-3-2-4-7-19/h2*2-15H,16-17H2,1H3
InChIKeyZGEOQZBLBBNPSS-UHFFFAOYSA-N
MW710.88 g/mol
LogP9.76
Rot. Bonds12

About 2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine

2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine (PubChem CID 44530461) has the molecular formula C46H42N6O2 and a molecular weight of 710.88 g/mol. Its IUPAC name is 2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine
PubChem CID44530461
Molecular FormulaC46H42N6O2
Molecular Weight710.88 g/mol
Exact Mass710.34
IUPAC Name2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine
SMILESCc1ccc(-c2ccn(Cc3cccc(OCc4ccccc4)c3)n2)cn1.Cc1ccc(-c2ccnn2Cc2cccc(OCc3ccccc3)c2)cn1
InChIInChI=1S/2C23H21N3O/c1-18-10-11-21(15-24-18)23-12-13-26(25-23)16-20-8-5-9-22(14-20)27-17-19-6-3-2-4-7-19;1-18-10-11-21(15-24-18)23-12-13-25-26(23)16-20-8-5-9-22(14-20)27-17-19-6-3-2-4-7-19/h2*2-15H,16-17H2,1H3
InChIKeyZGEOQZBLBBNPSS-UHFFFAOYSA-N
XLogP9.76
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine?
The IUPAC name of 2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine (CID 44530461) is 2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine.
What is the SMILES notation for 2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine?
The canonical SMILES for 2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine is Cc1ccc(-c2ccn(Cc3cccc(OCc4ccccc4)c3)n2)cn1.Cc1ccc(-c2ccnn2Cc2cccc(OCc3ccccc3)c2)cn1.
What is the InChIKey of 2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine?
The InChIKey is ZGEOQZBLBBNPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21N3O/c1-18-10-11-21(15-24-18)23-12-13-26(25-23)16-20-8-5-9-22(14-20)27-17-19-6-3-2-4-7-19;1-18-10-11-21(15-24-18)23-12-13-25-26(23)16-20-8-5-9-22(14-20)27-17-19-6-3-2-4-7-19/h2*2-15H,16-17H2,1H3.
What are the key properties of 2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine?
2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine has a molecular weight of 710.88 g/mol, XLogP of 9.76, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine is sourced from PubChem (CID 44530461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).