methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate

C48H44N8O6 — CID 157400854

IUPACmethyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cccc(C)n3)cc2)n1.COC(=O)Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cccc(C)n2)cc1
InChIInChI=1S/2C24H22N4O3/c1-17-4-3-5-20(26-17)16-31-21-8-6-19(7-9-21)24-22(18-10-12-25-13-11-18)14-28(27-24)15-23(29)30-2;1-17-4-3-5-20(27-17)16-31-21-8-6-19(7-9-21)24-22(18-10-12-25-13-11-18)14-26-28(24)15-23(29)30-2/h2*3-14H,15-16H2,1-2H3
InChIKeyBNDHTZVYGOTBEL-UHFFFAOYSA-N
MW828.93 g/mol
LogP8.14
Rot. Bonds14

About methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate

methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate (PubChem CID 157400854) has the molecular formula C48H44N8O6 and a molecular weight of 828.93 g/mol. Its IUPAC name is methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate
PubChem CID157400854
Molecular FormulaC48H44N8O6
Molecular Weight828.93 g/mol
Exact Mass828.34
IUPAC Namemethyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cccc(C)n3)cc2)n1.COC(=O)Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cccc(C)n2)cc1
InChIInChI=1S/2C24H22N4O3/c1-17-4-3-5-20(26-17)16-31-21-8-6-19(7-9-21)24-22(18-10-12-25-13-11-18)14-28(27-24)15-23(29)30-2;1-17-4-3-5-20(27-17)16-31-21-8-6-19(7-9-21)24-22(18-10-12-25-13-11-18)14-26-28(24)15-23(29)30-2/h2*3-14H,15-16H2,1-2H3
InChIKeyBNDHTZVYGOTBEL-UHFFFAOYSA-N
XLogP8.14
TPSA158.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.93
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate with MolForge

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Related Compounds

CID 11581936
CID 11581936
CID 11682906
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CID 122412737
CID 122412737
CID 11604319
CID 11604319
CID 11661426
CID 11661426
CID 11668304
CID 11668304
CID 11604203
CID 11604203
CID 51353528
CID 51353528
CID 53322495
CID 53322495
CID 90668361
CID 90668361
CID 90668362
CID 90668362
CID 122193704
CID 122193704

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate (CID 157400854) is methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate is COC(=O)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3cccc(C)n3)cc2)n1.COC(=O)Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2cccc(C)n2)cc1.
What is the InChIKey of methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate?
The InChIKey is BNDHTZVYGOTBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H22N4O3/c1-17-4-3-5-20(26-17)16-31-21-8-6-19(7-9-21)24-22(18-10-12-25-13-11-18)14-28(27-24)15-23(29)30-2;1-17-4-3-5-20(27-17)16-31-21-8-6-19(7-9-21)24-22(18-10-12-25-13-11-18)14-26-28(24)15-23(29)30-2/h2*3-14H,15-16H2,1-2H3.
What are the key properties of methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate?
methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate has a molecular weight of 828.93 g/mol, XLogP of 8.14, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate;methyl 2-[5-[4-[(6-methyl-2-pyridinyl)methoxy]phenyl]-4-pyridin-4-ylpyrazol-1-yl]acetate is sourced from PubChem (CID 157400854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).