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

C22H26N4O4 — CID 66803685

IUPAC3-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCOCc1c(-c2nc(-c3ccc(CCC(=O)O)cc3)no2)cnn1C1CCCCC1
InChIInChI=1S/C22H26N4O4/c1-29-14-19-18(13-23-26(19)17-5-3-2-4-6-17)22-24-21(25-30-22)16-10-7-15(8-11-16)9-12-20(27)28/h7-8,10-11,13,17H,2-6,9,12,14H2,1H3,(H,27,28)
InChIKeyBBVXGWDYDXVCOC-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.27
Rot. Bonds8

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

3-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (PubChem CID 66803685) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
PubChem CID66803685
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
SMILESCOCc1c(-c2nc(-c3ccc(CCC(=O)O)cc3)no2)cnn1C1CCCCC1
InChIInChI=1S/C22H26N4O4/c1-29-14-19-18(13-23-26(19)17-5-3-2-4-6-17)22-24-21(25-30-22)16-10-7-15(8-11-16)9-12-20(27)28/h7-8,10-11,13,17H,2-6,9,12,14H2,1H3,(H,27,28)
InChIKeyBBVXGWDYDXVCOC-UHFFFAOYSA-N
XLogP4.27
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]phenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid (CID 66803685) is 3-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid is COCc1c(-c2nc(-c3ccc(CCC(=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]phenyl]propanoic acid?
The InChIKey is BBVXGWDYDXVCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-29-14-19-18(13-23-26(19)17-5-3-2-4-6-17)22-24-21(25-30-22)16-10-7-15(8-11-16)9-12-20(27)28/h7-8,10-11,13,17H,2-6,9,12,14H2,1H3,(H,27,28).
What are the key properties of 3-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid?
3-[4-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid has a molecular weight of 410.47 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]phenyl]propanoic acid is sourced from PubChem (CID 66803685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).