[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate

C14H18N2O7 — CID 91455904

IUPAC[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccn[nH]2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18N2O7/c1-7(17)20-6-11-13(21-8(2)18)14(22-9(3)19)12(23-11)10-4-5-15-16-10/h4-5,11-14H,6H2,1-3H3,(H,15,16)/t11-,12+,13-,14+/m1/s1
InChIKeyRLHYXQZYWNRIQF-RQJABVFESA-N
MW326.31 g/mol
LogP0.28
Rot. Bonds5

About [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate (PubChem CID 91455904) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate
PubChem CID91455904
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2ccn[nH]2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18N2O7/c1-7(17)20-6-11-13(21-8(2)18)14(22-9(3)19)12(23-11)10-4-5-15-16-10/h4-5,11-14H,6H2,1-3H3,(H,15,16)/t11-,12+,13-,14+/m1/s1
InChIKeyRLHYXQZYWNRIQF-RQJABVFESA-N
XLogP0.28
TPSA116.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(oxolan-2-yl)-1H-pyrazole
CID 118097404
[5-(1H-pyrazol-5-yl)oxolan-2-yl]methanamine
CID 122163866
rac-(2R,5S)-5-(1H-pyrazol-3-yl)oxolane-2-carboxylic acid
CID 165941629
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol
CID 134909973
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol
CID 134909983
(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R,5S)-2,2-dimethyl-5-(1H-pyrazol-5-yl)-1,3-dioxolan-4-yl]methanol
CID 134910074
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(1H-pyrazol-5-yl)oxolane-3,4-diol
CID 10750516
5-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1H-pyrazole
CID 18336840
[(3S,4S,5S)-4,5-dimethyl-2-(1H-pyrazol-5-yl)oxolan-3-yl]oxyphosphane
CID 59067630
5-[(2S,3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]-1H-pyrazole
CID 59923399
5-[(3S,4R,5S)-3,4,5-trimethyloxolan-2-yl]-1H-pyrazole
CID 59927515
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(1H-pyrazol-5-yl)oxane-3,4,5-triol
CID 68864620

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate (CID 91455904) is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccn[nH]2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate?
The InChIKey is RLHYXQZYWNRIQF-RQJABVFESA-N. The full InChI is InChI=1S/C14H18N2O7/c1-7(17)20-6-11-13(21-8(2)18)14(22-9(3)19)12(23-11)10-4-5-15-16-10/h4-5,11-14H,6H2,1-3H3,(H,15,16)/t11-,12+,13-,14+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate has a molecular weight of 326.31 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-(1H-pyrazol-5-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 91455904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).