2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine

C46H42N6O2 — CID 44530458

IUPAC2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine
SMILESCc1ccc(-c2ccn(Cc3ccc(OCc4ccccc4)cc3)n2)cn1.Cc1ccc(-c2ccnn2Cc2ccc(OCc3ccccc3)cc2)cn1
InChIInChI=1S/2C23H21N3O/c1-18-7-10-21(15-24-18)23-13-14-26(25-23)16-19-8-11-22(12-9-19)27-17-20-5-3-2-4-6-20;1-18-7-10-21(15-24-18)23-13-14-25-26(23)16-19-8-11-22(12-9-19)27-17-20-5-3-2-4-6-20/h2*2-15H,16-17H2,1H3
InChIKeyBGQJSAIDLODFKB-UHFFFAOYSA-N
MW710.88 g/mol
LogP9.76
Rot. Bonds12

About 2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine

2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine (PubChem CID 44530458) has the molecular formula C46H42N6O2 and a molecular weight of 710.88 g/mol. Its IUPAC name is 2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine
PubChem CID44530458
Molecular FormulaC46H42N6O2
Molecular Weight710.88 g/mol
Exact Mass710.34
IUPAC Name2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine
SMILESCc1ccc(-c2ccn(Cc3ccc(OCc4ccccc4)cc3)n2)cn1.Cc1ccc(-c2ccnn2Cc2ccc(OCc3ccccc3)cc2)cn1
InChIInChI=1S/2C23H21N3O/c1-18-7-10-21(15-24-18)23-13-14-26(25-23)16-19-8-11-22(12-9-19)27-17-20-5-3-2-4-6-20;1-18-7-10-21(15-24-18)23-13-14-25-26(23)16-19-8-11-22(12-9-19)27-17-20-5-3-2-4-6-20/h2*2-15H,16-17H2,1H3
InChIKeyBGQJSAIDLODFKB-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-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine?
The IUPAC name of 2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine (CID 44530458) is 2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine.
What is the SMILES notation for 2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine?
The canonical SMILES for 2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine is Cc1ccc(-c2ccn(Cc3ccc(OCc4ccccc4)cc3)n2)cn1.Cc1ccc(-c2ccnn2Cc2ccc(OCc3ccccc3)cc2)cn1.
What is the InChIKey of 2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine?
The InChIKey is BGQJSAIDLODFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21N3O/c1-18-7-10-21(15-24-18)23-13-14-26(25-23)16-19-8-11-22(12-9-19)27-17-20-5-3-2-4-6-20;1-18-7-10-21(15-24-18)23-13-14-25-26(23)16-19-8-11-22(12-9-19)27-17-20-5-3-2-4-6-20/h2*2-15H,16-17H2,1H3.
What are the key properties of 2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine?
2-methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-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-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine is sourced from PubChem (CID 44530458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).