3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid

C29H25N3O4 — CID 44564855

IUPAC3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C29H25N3O4/c1-20-26(30-28(36-20)22-8-4-2-5-9-22)16-17-35-24-14-12-21(13-15-24)18-27-25(29(33)34)19-32(31-27)23-10-6-3-7-11-23/h2-15,19H,16-18H2,1H3,(H,33,34)
InChIKeyKQQAQIJJXTVYGQ-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.75
Rot. Bonds9

About 3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid

3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid (PubChem CID 44564855) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid
PubChem CID44564855
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)cc2C(=O)O)cc1
InChIInChI=1S/C29H25N3O4/c1-20-26(30-28(36-20)22-8-4-2-5-9-22)16-17-35-24-14-12-21(13-15-24)18-27-25(29(33)34)19-32(31-27)23-10-6-3-7-11-23/h2-15,19H,16-18H2,1H3,(H,33,34)
InChIKeyKQQAQIJJXTVYGQ-UHFFFAOYSA-N
XLogP5.75
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid (CID 44564855) is 3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2nn(-c3ccccc3)cc2C(=O)O)cc1.
What is the InChIKey of 3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is KQQAQIJJXTVYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-20-26(30-28(36-20)22-8-4-2-5-9-22)16-17-35-24-14-12-21(13-15-24)18-27-25(29(33)34)19-32(31-27)23-10-6-3-7-11-23/h2-15,19H,16-18H2,1H3,(H,33,34).
What are the key properties of 3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid?
3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 44564855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).