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

C22H26N4O5 — CID 66795433

IUPAC2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid
SMILESCOCc1c(-c2nc(-c3cccc(COCC(=O)O)c3)no2)cnn1C1CCCCC1
InChIInChI=1S/C22H26N4O5/c1-29-13-19-18(11-23-26(19)17-8-3-2-4-9-17)22-24-21(25-31-22)16-7-5-6-15(10-16)12-30-14-20(27)28/h5-7,10-11,17H,2-4,8-9,12-14H2,1H3,(H,27,28)
InChIKeyCTSDOUBZHFTVJU-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.85
Rot. Bonds9

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

2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid (PubChem CID 66795433) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid
PubChem CID66795433
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid
SMILESCOCc1c(-c2nc(-c3cccc(COCC(=O)O)c3)no2)cnn1C1CCCCC1
InChIInChI=1S/C22H26N4O5/c1-29-13-19-18(11-23-26(19)17-8-3-2-4-9-17)22-24-21(25-31-22)16-7-5-6-15(10-16)12-30-14-20(27)28/h5-7,10-11,17H,2-4,8-9,12-14H2,1H3,(H,27,28)
InChIKeyCTSDOUBZHFTVJU-UHFFFAOYSA-N
XLogP3.85
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid?
The IUPAC name of 2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid (CID 66795433) is 2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid?
The canonical SMILES for 2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid is COCc1c(-c2nc(-c3cccc(COCC(=O)O)c3)no2)cnn1C1CCCCC1.
What is the InChIKey of 2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid?
The InChIKey is CTSDOUBZHFTVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-29-13-19-18(11-23-26(19)17-8-3-2-4-9-17)22-24-21(25-31-22)16-7-5-6-15(10-16)12-30-14-20(27)28/h5-7,10-11,17H,2-4,8-9,12-14H2,1H3,(H,27,28).
What are the key properties of 2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid?
2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid has a molecular weight of 426.47 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[1-cyclohexyl-5-(methoxymethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methoxy]acetic acid is sourced from PubChem (CID 66795433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).