3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one

C18H20N4O3 — CID 95977734

IUPAC3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
SMILESC[C@H](C(=O)N1CCC[C@H]1c1cnn(C)c1)n1c(=O)oc2ccccc21
InChIInChI=1S/C18H20N4O3/c1-12(22-15-6-3-4-8-16(15)25-18(22)24)17(23)21-9-5-7-14(21)13-10-19-20(2)11-13/h3-4,6,8,10-12,14H,5,7,9H2,1-2H3/t12-,14+/m1/s1
InChIKeyGQNWZMBISWQUPY-OCCSQVGLSA-N
MW340.38 g/mol
LogP2.25
Rot. Bonds3

About 3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one

3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one (PubChem CID 95977734) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
PubChem CID95977734
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
SMILESC[C@H](C(=O)N1CCC[C@H]1c1cnn(C)c1)n1c(=O)oc2ccccc21
InChIInChI=1S/C18H20N4O3/c1-12(22-15-6-3-4-8-16(15)25-18(22)24)17(23)21-9-5-7-14(21)13-10-19-20(2)11-13/h3-4,6,8,10-12,14H,5,7,9H2,1-2H3/t12-,14+/m1/s1
InChIKeyGQNWZMBISWQUPY-OCCSQVGLSA-N
XLogP2.25
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(benzimidazol-1-yl)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
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3-[3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 95569735
3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,3-benzoxazol-2-one
CID 42898184
3-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1,3-benzoxazol-2-one
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(2R)-2-methyl-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-phenylmethoxypropan-1-one
CID 95349568
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 134037136
2-methyl-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
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2-anilino-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 119877957
2-anilino-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119877956
2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569415
3,3-dicyclopropyl-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95348351
2-[3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one (CID 95977734) is 3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one is C[C@H](C(=O)N1CCC[C@H]1c1cnn(C)c1)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
The InChIKey is GQNWZMBISWQUPY-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12(22-15-6-3-4-8-16(15)25-18(22)24)17(23)21-9-5-7-14(21)13-10-19-20(2)11-13/h3-4,6,8,10-12,14H,5,7,9H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of 3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one?
3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one has a molecular weight of 340.38 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 95977734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).