3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea

C13H20N6O3 — CID 126427158

IUPAC3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea
SMILESCOCCc1noc([C@H](C)NC(=O)N(C)Cc2ccn[nH]2)n1
InChIInChI=1S/C13H20N6O3/c1-9(12-16-11(18-22-12)5-7-21-3)15-13(20)19(2)8-10-4-6-14-17-10/h4,6,9H,5,7-8H2,1-3H3,(H,14,17)(H,15,20)/t9-/m0/s1
InChIKeyCMZHKNIBPABDOO-VIFPVBQESA-N
MW308.34 g/mol
LogP0.88
Rot. Bonds7

About 3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea

3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea (PubChem CID 126427158) has the molecular formula C13H20N6O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea.

Molecular Properties

Compound Name3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea
PubChem CID126427158
Molecular FormulaC13H20N6O3
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea
SMILESCOCCc1noc([C@H](C)NC(=O)N(C)Cc2ccn[nH]2)n1
InChIInChI=1S/C13H20N6O3/c1-9(12-16-11(18-22-12)5-7-21-3)15-13(20)19(2)8-10-4-6-14-17-10/h4,6,9H,5,7-8H2,1-3H3,(H,14,17)(H,15,20)/t9-/m0/s1
InChIKeyCMZHKNIBPABDOO-VIFPVBQESA-N
XLogP0.88
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea?
The IUPAC name of 3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea (CID 126427158) is 3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea.
What is the SMILES notation for 3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea?
The canonical SMILES for 3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea is COCCc1noc([C@H](C)NC(=O)N(C)Cc2ccn[nH]2)n1.
What is the InChIKey of 3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea?
The InChIKey is CMZHKNIBPABDOO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N6O3/c1-9(12-16-11(18-22-12)5-7-21-3)15-13(20)19(2)8-10-4-6-14-17-10/h4,6,9H,5,7-8H2,1-3H3,(H,14,17)(H,15,20)/t9-/m0/s1.
What are the key properties of 3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea?
3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea has a molecular weight of 308.34 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-1-(1H-pyrazol-5-ylmethyl)urea is sourced from PubChem (CID 126427158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).