[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone

C13H16N4O3 — CID 97391996

IUPAC[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESCn1cc(C[C@H]2[C@@H](O)CCN2C(=O)c2ccno2)cn1
InChIInChI=1S/C13H16N4O3/c1-16-8-9(7-14-16)6-10-11(18)3-5-17(10)13(19)12-2-4-15-20-12/h2,4,7-8,10-11,18H,3,5-6H2,1H3/t10-,11-/m0/s1
InChIKeyUJZSDOOLLCOCRQ-QWRGUYRKSA-N
MW276.30 g/mol
LogP0.23
Rot. Bonds3

About [(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone

[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 97391996) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID97391996
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
SMILESCn1cc(C[C@H]2[C@@H](O)CCN2C(=O)c2ccno2)cn1
InChIInChI=1S/C13H16N4O3/c1-16-8-9(7-14-16)6-10-11(18)3-5-17(10)13(19)12-2-4-15-20-12/h2,4,7-8,10-11,18H,3,5-6H2,1H3/t10-,11-/m0/s1
InChIKeyUJZSDOOLLCOCRQ-QWRGUYRKSA-N
XLogP0.23
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone (CID 97391996) is [(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone is Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)c2ccno2)cn1.
What is the InChIKey of [(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is UJZSDOOLLCOCRQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-16-8-9(7-14-16)6-10-11(18)3-5-17(10)13(19)12-2-4-15-20-12/h2,4,7-8,10-11,18H,3,5-6H2,1H3/t10-,11-/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone?
[(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 276.30 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 97391996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).