3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole

C28H24N6O — CID 118961607

IUPAC3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(C(c2ccccc2)c2ccccn2)c2c(-c3cn[nH]c3C)n[nH]c2c1
InChIInChI=1S/C28H24N6O/c1-16-22(15-30-31-16)28-27-21(26(19-9-5-4-6-10-19)23-11-7-8-12-29-23)13-20(14-24(27)32-33-28)25-17(2)34-35-18(25)3/h4-15,26H,1-3H3,(H,30,31)(H,32,33)
InChIKeyVIJWQHUNTIRFNG-UHFFFAOYSA-N
MW460.54 g/mol
LogP6.11
Rot. Bonds5

About 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole

3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole (PubChem CID 118961607) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole
PubChem CID118961607
Molecular FormulaC28H24N6O
Molecular Weight460.54 g/mol
Exact Mass460.20
IUPAC Name3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(C(c2ccccc2)c2ccccn2)c2c(-c3cn[nH]c3C)n[nH]c2c1
InChIInChI=1S/C28H24N6O/c1-16-22(15-30-31-16)28-27-21(26(19-9-5-4-6-10-19)23-11-7-8-12-29-23)13-20(14-24(27)32-33-28)25-17(2)34-35-18(25)3/h4-15,26H,1-3H3,(H,30,31)(H,32,33)
InChIKeyVIJWQHUNTIRFNG-UHFFFAOYSA-N
XLogP6.11
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole (CID 118961607) is 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole is Cc1noc(C)c1-c1cc(C(c2ccccc2)c2ccccn2)c2c(-c3cn[nH]c3C)n[nH]c2c1.
What is the InChIKey of 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole?
The InChIKey is VIJWQHUNTIRFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O/c1-16-22(15-30-31-16)28-27-21(26(19-9-5-4-6-10-19)23-11-7-8-12-29-23)13-20(14-24(27)32-33-28)25-17(2)34-35-18(25)3/h4-15,26H,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole?
3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole has a molecular weight of 460.54 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[3-(5-methyl-1H-pyrazol-4-yl)-4-[phenyl(pyridin-2-yl)methyl]-1H-indazol-6-yl]-1,2-oxazole is sourced from PubChem (CID 118961607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).