N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

C12H19N3O5 — CID 154566731

IUPACN-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCc1[nH][nH]c(=O)c1CC(=O)N[C@H]1CCO[C@H](CO)[C@H]1O
InChIInChI=1S/C12H19N3O5/c1-6-7(12(19)15-14-6)4-10(17)13-8-2-3-20-9(5-16)11(8)18/h8-9,11,16,18H,2-5H2,1H3,(H,13,17)(H2,14,15,19)/t8-,9+,11-/m0/s1
InChIKeyFVPCDVUZNPOUIE-NGZCFLSTSA-N
MW285.30 g/mol
LogP-1.82
Rot. Bonds4

About N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide

N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (PubChem CID 154566731) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
PubChem CID154566731
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC NameN-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide
SMILESCc1[nH][nH]c(=O)c1CC(=O)N[C@H]1CCO[C@H](CO)[C@H]1O
InChIInChI=1S/C12H19N3O5/c1-6-7(12(19)15-14-6)4-10(17)13-8-2-3-20-9(5-16)11(8)18/h8-9,11,16,18H,2-5H2,1H3,(H,13,17)(H2,14,15,19)/t8-,9+,11-/m0/s1
InChIKeyFVPCDVUZNPOUIE-NGZCFLSTSA-N
XLogP-1.82
TPSA127.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The IUPAC name of N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide (CID 154566731) is N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide.
What is the SMILES notation for N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The canonical SMILES for N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is Cc1[nH][nH]c(=O)c1CC(=O)N[C@H]1CCO[C@H](CO)[C@H]1O.
What is the InChIKey of N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
The InChIKey is FVPCDVUZNPOUIE-NGZCFLSTSA-N. The full InChI is InChI=1S/C12H19N3O5/c1-6-7(12(19)15-14-6)4-10(17)13-8-2-3-20-9(5-16)11(8)18/h8-9,11,16,18H,2-5H2,1H3,(H,13,17)(H2,14,15,19)/t8-,9+,11-/m0/s1.
What are the key properties of N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide?
N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide has a molecular weight of 285.30 g/mol, XLogP of -1.82, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]-2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetamide is sourced from PubChem (CID 154566731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).