3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one

C18H20N4O3 — CID 125023822

IUPAC3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CCC[C@H](Cc2ccn[nH]2)C1
InChIInChI=1S/C18H20N4O3/c23-17(12-22-15-5-1-2-6-16(15)25-18(22)24)21-9-3-4-13(11-21)10-14-7-8-19-20-14/h1-2,5-8,13H,3-4,9-12H2,(H,19,20)/t13-/m1/s1
InChIKeyZAZPYTPGISDOPJ-CYBMUJFWSA-N
MW340.38 g/mol
LogP1.80
Rot. Bonds4

About 3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 125023822) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID125023822
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CCC[C@H](Cc2ccn[nH]2)C1
InChIInChI=1S/C18H20N4O3/c23-17(12-22-15-5-1-2-6-16(15)25-18(22)24)21-9-3-4-13(11-21)10-14-7-8-19-20-14/h1-2,5-8,13H,3-4,9-12H2,(H,19,20)/t13-/m1/s1
InChIKeyZAZPYTPGISDOPJ-CYBMUJFWSA-N
XLogP1.80
TPSA84.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 125023822) is 3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1CCC[C@H](Cc2ccn[nH]2)C1.
What is the InChIKey of 3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is ZAZPYTPGISDOPJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-17(12-22-15-5-1-2-6-16(15)25-18(22)24)21-9-3-4-13(11-21)10-14-7-8-19-20-14/h1-2,5-8,13H,3-4,9-12H2,(H,19,20)/t13-/m1/s1.
What are the key properties of 3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 340.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 125023822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).