3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid

C25H24N4O4 — CID 67378140

IUPAC3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid
SMILESCc1cc(-c2nc(-c3ccc(C4CCOCC4)cc3)no2)nn1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C25H24N4O4/c1-16-13-22(27-29(16)15-17-3-2-4-21(14-17)25(30)31)24-26-23(28-33-24)20-7-5-18(6-8-20)19-9-11-32-12-10-19/h2-8,13-14,19H,9-12,15H2,1H3,(H,30,31)
InChIKeyJVCVVQJPZIGLMQ-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.55
Rot. Bonds6

About 3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid

3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 67378140) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid
PubChem CID67378140
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid
SMILESCc1cc(-c2nc(-c3ccc(C4CCOCC4)cc3)no2)nn1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C25H24N4O4/c1-16-13-22(27-29(16)15-17-3-2-4-21(14-17)25(30)31)24-26-23(28-33-24)20-7-5-18(6-8-20)19-9-11-32-12-10-19/h2-8,13-14,19H,9-12,15H2,1H3,(H,30,31)
InChIKeyJVCVVQJPZIGLMQ-UHFFFAOYSA-N
XLogP4.55
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid (CID 67378140) is 3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid is Cc1cc(-c2nc(-c3ccc(C4CCOCC4)cc3)no2)nn1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is JVCVVQJPZIGLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-16-13-22(27-29(16)15-17-3-2-4-21(14-17)25(30)31)24-26-23(28-33-24)20-7-5-18(6-8-20)19-9-11-32-12-10-19/h2-8,13-14,19H,9-12,15H2,1H3,(H,30,31).
What are the key properties of 3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid?
3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 444.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 67378140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).