1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea

C20H26N6O3 — CID 124730233

IUPAC1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea
SMILESCOCCc1noc(CN(C)C(=O)Nc2nn([C@H](C)c3ccccc3)cc2C)n1
InChIInChI=1S/C20H26N6O3/c1-14-12-26(15(2)16-8-6-5-7-9-16)23-19(14)22-20(27)25(3)13-18-21-17(24-29-18)10-11-28-4/h5-9,12,15H,10-11,13H2,1-4H3,(H,22,23,27)/t15-/m1/s1
InChIKeyHALJRMAIQUVZCY-OAHLLOKOSA-N
MW398.47 g/mol
LogP3.04
Rot. Bonds8

About 1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea

1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea (PubChem CID 124730233) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea
PubChem CID124730233
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea
SMILESCOCCc1noc(CN(C)C(=O)Nc2nn([C@H](C)c3ccccc3)cc2C)n1
InChIInChI=1S/C20H26N6O3/c1-14-12-26(15(2)16-8-6-5-7-9-16)23-19(14)22-20(27)25(3)13-18-21-17(24-29-18)10-11-28-4/h5-9,12,15H,10-11,13H2,1-4H3,(H,22,23,27)/t15-/m1/s1
InChIKeyHALJRMAIQUVZCY-OAHLLOKOSA-N
XLogP3.04
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea?
The IUPAC name of 1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea (CID 124730233) is 1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea?
The canonical SMILES for 1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea is COCCc1noc(CN(C)C(=O)Nc2nn([C@H](C)c3ccccc3)cc2C)n1.
What is the InChIKey of 1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea?
The InChIKey is HALJRMAIQUVZCY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-14-12-26(15(2)16-8-6-5-7-9-16)23-19(14)22-20(27)25(3)13-18-21-17(24-29-18)10-11-28-4/h5-9,12,15H,10-11,13H2,1-4H3,(H,22,23,27)/t15-/m1/s1.
What are the key properties of 1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea?
1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea has a molecular weight of 398.47 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-methyl-3-[4-methyl-1-[(1R)-1-phenylethyl]pyrazol-3-yl]urea is sourced from PubChem (CID 124730233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).