(2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate

C26H23N3O3 — CID 158987759

IUPAC(2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate
SMILESCc1ccc(CC(=O)c2cccc(-n3cc(CC(=O)Oc4ccccc4C)cn3)c2)cn1
InChIInChI=1S/C26H23N3O3/c1-18-6-3-4-9-25(18)32-26(31)13-21-16-28-29(17-21)23-8-5-7-22(14-23)24(30)12-20-11-10-19(2)27-15-20/h3-11,14-17H,12-13H2,1-2H3
InChIKeySDMGGQZKCYKXJS-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.46
Rot. Bonds7

About (2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate

(2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate (PubChem CID 158987759) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate.

Molecular Properties

Compound Name(2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate
PubChem CID158987759
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name(2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate
SMILESCc1ccc(CC(=O)c2cccc(-n3cc(CC(=O)Oc4ccccc4C)cn3)c2)cn1
InChIInChI=1S/C26H23N3O3/c1-18-6-3-4-9-25(18)32-26(31)13-21-16-28-29(17-21)23-8-5-7-22(14-23)24(30)12-20-11-10-19(2)27-15-20/h3-11,14-17H,12-13H2,1-2H3
InChIKeySDMGGQZKCYKXJS-UHFFFAOYSA-N
XLogP4.46
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate?
The IUPAC name of (2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate (CID 158987759) is (2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate.
What is the SMILES notation for (2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate?
The canonical SMILES for (2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate is Cc1ccc(CC(=O)c2cccc(-n3cc(CC(=O)Oc4ccccc4C)cn3)c2)cn1.
What is the InChIKey of (2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate?
The InChIKey is SDMGGQZKCYKXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c1-18-6-3-4-9-25(18)32-26(31)13-21-16-28-29(17-21)23-8-5-7-22(14-23)24(30)12-20-11-10-19(2)27-15-20/h3-11,14-17H,12-13H2,1-2H3.
What are the key properties of (2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate?
(2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate has a molecular weight of 425.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-[1-[3-[2-(6-methyl-3-pyridinyl)acetyl]phenyl]pyrazol-4-yl]acetate is sourced from PubChem (CID 158987759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).