(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol

C15H19N3O3 — CID 44568548

IUPAC(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C15H19N3O3/c19-10-13-15(21)14(20)9-17(13)8-11-2-4-12(5-3-11)18-7-1-6-16-18/h1-7,13-15,19-21H,8-10H2/t13-,14+,15-/m1/s1
InChIKeyGPSVJTWVWCCLOC-QLFBSQMISA-N
MW289.33 g/mol
LogP-0.23
Rot. Bonds4

About (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol

(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol (PubChem CID 44568548) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol
PubChem CID44568548
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol
SMILESOC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc(-n2cccn2)cc1
InChIInChI=1S/C15H19N3O3/c19-10-13-15(21)14(20)9-17(13)8-11-2-4-12(5-3-11)18-7-1-6-16-18/h1-7,13-15,19-21H,8-10H2/t13-,14+,15-/m1/s1
InChIKeyGPSVJTWVWCCLOC-QLFBSQMISA-N
XLogP-0.23
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol (CID 44568548) is (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol is OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1ccc(-n2cccn2)cc1.
What is the InChIKey of (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol?
The InChIKey is GPSVJTWVWCCLOC-QLFBSQMISA-N. The full InChI is InChI=1S/C15H19N3O3/c19-10-13-15(21)14(20)9-17(13)8-11-2-4-12(5-3-11)18-7-1-6-16-18/h1-7,13-15,19-21H,8-10H2/t13-,14+,15-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol?
(2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol has a molecular weight of 289.33 g/mol, XLogP of -0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(hydroxymethyl)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 44568548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).