4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid

C18H18N4O3 — CID 167920688

IUPAC4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
SMILESCC1NCCn2c(-c3nc(Cc4ccc(C(=O)O)cc4)no3)ccc21
InChIInChI=1S/C18H18N4O3/c1-11-14-6-7-15(22(14)9-8-19-11)17-20-16(21-25-17)10-12-2-4-13(5-3-12)18(23)24/h2-7,11,19H,8-10H2,1H3,(H,23,24)
InChIKeyMNQHOQMFEJZGIR-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.49
Rot. Bonds4

About 4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid

4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid (PubChem CID 167920688) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
PubChem CID167920688
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid
SMILESCC1NCCn2c(-c3nc(Cc4ccc(C(=O)O)cc4)no3)ccc21
InChIInChI=1S/C18H18N4O3/c1-11-14-6-7-15(22(14)9-8-19-11)17-20-16(21-25-17)10-12-2-4-13(5-3-12)18(23)24/h2-7,11,19H,8-10H2,1H3,(H,23,24)
InChIKeyMNQHOQMFEJZGIR-UHFFFAOYSA-N
XLogP2.49
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid (CID 167920688) is 4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid is CC1NCCn2c(-c3nc(Cc4ccc(C(=O)O)cc4)no3)ccc21.
What is the InChIKey of 4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
The InChIKey is MNQHOQMFEJZGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-14-6-7-15(22(14)9-8-19-11)17-20-16(21-25-17)10-12-2-4-13(5-3-12)18(23)24/h2-7,11,19H,8-10H2,1H3,(H,23,24).
What are the key properties of 4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid?
4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid has a molecular weight of 338.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl)-1,2,4-oxadiazol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 167920688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).