2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid

C27H21N3O4 — CID 14971845

IUPAC2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid
SMILESCn1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c(-c2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C27H21N3O4/c1-30-16-22(24(29-30)20-13-8-14-21(15-20)33-17-23(31)32)27-28-25(18-9-4-2-5-10-18)26(34-27)19-11-6-3-7-12-19/h2-16H,17H2,1H3,(H,31,32)
InChIKeyKBIXFTLSFZCFTM-UHFFFAOYSA-N
MW451.48 g/mol
LogP5.54
Rot. Bonds7

About 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid

2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid (PubChem CID 14971845) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid
PubChem CID14971845
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid
SMILESCn1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c(-c2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C27H21N3O4/c1-30-16-22(24(29-30)20-13-8-14-21(15-20)33-17-23(31)32)27-28-25(18-9-4-2-5-10-18)26(34-27)19-11-6-3-7-12-19/h2-16H,17H2,1H3,(H,31,32)
InChIKeyKBIXFTLSFZCFTM-UHFFFAOYSA-N
XLogP5.54
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid (CID 14971845) is 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid is Cn1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c(-c2cccc(OCC(=O)O)c2)n1.
What is the InChIKey of 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid?
The InChIKey is KBIXFTLSFZCFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-30-16-22(24(29-30)20-13-8-14-21(15-20)33-17-23(31)32)27-28-25(18-9-4-2-5-10-18)26(34-27)19-11-6-3-7-12-19/h2-16H,17H2,1H3,(H,31,32).
What are the key properties of 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid?
2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid has a molecular weight of 451.48 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1-methylpyrazol-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 14971845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).