5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

C29H25N3O4 — CID 44564854

IUPAC5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid
SMILESCC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC(=C3)CC4=C(C=NN4C5=CC=CC=C5)C(=O)O
InChIInChI=1S/C29H25N3O4/c1-20-26(31-28(36-20)22-10-4-2-5-11-22)15-16-35-24-14-8-9-21(17-24)18-27-25(29(33)34)19-30-32(27)23-12-6-3-7-13-23/h2-14,17,19H,15-16,18H2,1H3,(H,33,34)
InChIKeyQLSURSTUZJVSGU-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.80
Rot. Bonds9

About 5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid (PubChem CID 44564854) has the molecular formula C29H25N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
PubChem CID44564854
Molecular FormulaC29H25N3O4
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC Name5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid
SMILESCC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC(=C3)CC4=C(C=NN4C5=CC=CC=C5)C(=O)O
InChIInChI=1S/C29H25N3O4/c1-20-26(31-28(36-20)22-10-4-2-5-11-22)15-16-35-24-14-8-9-21(17-24)18-27-25(29(33)34)19-30-32(27)23-12-6-3-7-13-23/h2-14,17,19H,15-16,18H2,1H3,(H,33,34)
InChIKeyQLSURSTUZJVSGU-UHFFFAOYSA-N
XLogP5.80
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity696

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-3-{4-[2-(5-Methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-2-pyrrol-1-yl-propionic acid
CID 9866595
(5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid
CID 23402692
Phenylpropanoic acid derivative, 17e
CID 44246274
5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid
CID 9934858
Phenylpropanoic acid derivative, 17d
CID 10223583
2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1H-pyrazol-5-yl]phenoxy]acetic acid
CID 14971852
4-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
CID 23402759
4-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 23402760
4-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 23402773
5-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid
CID 23402832
6-(2-(3-(4-(Phenoxymethyl)phenyl)propanoyl)oxazol-5-yl)pyridine-3-carboxylic acid
CID 24801045
3-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 44564853

Frequently Asked Questions

What is the IUPAC name of 5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid (CID 44564854) is 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid is CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC(=C3)CC4=C(C=NN4C5=CC=CC=C5)C(=O)O.
What is the InChIKey of 5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is QLSURSTUZJVSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-20-26(31-28(36-20)22-10-4-2-5-11-22)15-16-35-24-14-8-9-21(17-24)18-27-25(29(33)34)19-30-32(27)23-12-6-3-7-13-23/h2-14,17,19H,15-16,18H2,1H3,(H,33,34).
What are the key properties of 5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid?
5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 479.50 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 44564854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).