3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid

C23H27N5O5 — CID 66805746

IUPAC3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
SMILESCOCc1c(-c2nc(-c3ccc(C(=O)NCCC(=O)O)cc3)no2)cnn1C1CCCCC1
InChIInChI=1S/C23H27N5O5/c1-32-14-19-18(13-25-28(19)17-5-3-2-4-6-17)23-26-21(27-33-23)15-7-9-16(10-8-15)22(31)24-12-11-20(29)30/h7-10,13,17H,2-6,11-12,14H2,1H3,(H,24,31)(H,29,30)
InChIKeyXFBPRJFNKASULK-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.46
Rot. Bonds9

About 3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid

3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid (PubChem CID 66805746) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
PubChem CID66805746
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid
SMILESCOCc1c(-c2nc(-c3ccc(C(=O)NCCC(=O)O)cc3)no2)cnn1C1CCCCC1
InChIInChI=1S/C23H27N5O5/c1-32-14-19-18(13-25-28(19)17-5-3-2-4-6-17)23-26-21(27-33-23)15-7-9-16(10-8-15)22(31)24-12-11-20(29)30/h7-10,13,17H,2-6,11-12,14H2,1H3,(H,24,31)(H,29,30)
InChIKeyXFBPRJFNKASULK-UHFFFAOYSA-N
XLogP3.46
TPSA132.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid (CID 66805746) is 3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid is COCc1c(-c2nc(-c3ccc(C(=O)NCCC(=O)O)cc3)no2)cnn1C1CCCCC1.
What is the InChIKey of 3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is XFBPRJFNKASULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-32-14-19-18(13-25-28(19)17-5-3-2-4-6-17)23-26-21(27-33-23)15-7-9-16(10-8-15)22(31)24-12-11-20(29)30/h7-10,13,17H,2-6,11-12,14H2,1H3,(H,24,31)(H,29,30).
What are the key properties of 3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid?
3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 453.50 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 66805746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).