2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid

C27H23N3O4S — CID 10140934

IUPAC2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid
SMILESCc1oc(-c2ccccc2)nc1COc1ccc(Cn2cc(CC(=O)O)c(-c3cccs3)n2)cc1
InChIInChI=1S/C27H23N3O4S/c1-18-23(28-27(34-18)20-6-3-2-4-7-20)17-33-22-11-9-19(10-12-22)15-30-16-21(14-25(31)32)26(29-30)24-8-5-13-35-24/h2-13,16H,14-15,17H2,1H3,(H,31,32)
InChIKeyUQKYJFAFBBLRII-UHFFFAOYSA-N
MW485.57 g/mol
LogP5.83
Rot. Bonds9

About 2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid

2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid (PubChem CID 10140934) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid
PubChem CID10140934
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC Name2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid
SMILESCc1oc(-c2ccccc2)nc1COc1ccc(Cn2cc(CC(=O)O)c(-c3cccs3)n2)cc1
InChIInChI=1S/C27H23N3O4S/c1-18-23(28-27(34-18)20-6-3-2-4-7-20)17-33-22-11-9-19(10-12-22)15-30-16-21(14-25(31)32)26(29-30)24-8-5-13-35-24/h2-13,16H,14-15,17H2,1H3,(H,31,32)
InChIKeyUQKYJFAFBBLRII-UHFFFAOYSA-N
XLogP5.83
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methanol
CID 69424441
3-[3-(4-fluorophenyl)-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoic acid
CID 69422622
4-[[4-[[4-(3-iodopropyl)-3-phenylpyrazol-1-yl]methyl]phenoxy]methyl]-5-methyl-2-phenyl-1,3-oxazole
CID 23024979
ethyl 3-[3-ethoxy-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]propanoate
CID 23021915
ethyl 3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazole-4-carboxylate
CID 23024781
3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid
CID 69421679
2-[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68883980
2-[[3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]pyrazol-4-yl]methylidene]butanoic acid
CID 69422741
methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate
CID 11341956
2-[6-methyl-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid
CID 68884951
[1-[[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl] acetate
CID 152552895
calcium;hydride;2-[2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid;dihydrate
CID 173119988

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid (CID 10140934) is 2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid is Cc1oc(-c2ccccc2)nc1COc1ccc(Cn2cc(CC(=O)O)c(-c3cccs3)n2)cc1.
What is the InChIKey of 2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid?
The InChIKey is UQKYJFAFBBLRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-18-23(28-27(34-18)20-6-3-2-4-7-20)17-33-22-11-9-19(10-12-22)15-30-16-21(14-25(31)32)26(29-30)24-8-5-13-35-24/h2-13,16H,14-15,17H2,1H3,(H,31,32).
What are the key properties of 2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid has a molecular weight of 485.57 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 10140934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).