[(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate

C23H22ClN3O5 — CID 57255700

IUPAC[(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cc(Nc3ccccc3)c(-c3ccc(Cl)cc3)n2)OC[C@H]1OC(C)=O
InChIInChI=1S/C23H22ClN3O5/c1-14(28)31-20-13-30-23(22(20)32-15(2)29)27-12-19(25-18-6-4-3-5-7-18)21(26-27)16-8-10-17(24)11-9-16/h3-12,20,22-23,25H,13H2,1-2H3/t20-,22-,23-/m1/s1
InChIKeyUNPMZTVTGRLPOB-YMPZKCBVSA-N
MW455.90 g/mol
LogP4.34
Rot. Bonds6

About [(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate

[(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate (PubChem CID 57255700) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is [(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate
PubChem CID57255700
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name[(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2cc(Nc3ccccc3)c(-c3ccc(Cl)cc3)n2)OC[C@H]1OC(C)=O
InChIInChI=1S/C23H22ClN3O5/c1-14(28)31-20-13-30-23(22(20)32-15(2)29)27-12-19(25-18-6-4-3-5-7-18)21(26-27)16-8-10-17(24)11-9-16/h3-12,20,22-23,25H,13H2,1-2H3/t20-,22-,23-/m1/s1
InChIKeyUNPMZTVTGRLPOB-YMPZKCBVSA-N
XLogP4.34
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate?
The IUPAC name of [(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate (CID 57255700) is [(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](n2cc(Nc3ccccc3)c(-c3ccc(Cl)cc3)n2)OC[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate?
The InChIKey is UNPMZTVTGRLPOB-YMPZKCBVSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-14(28)31-20-13-30-23(22(20)32-15(2)29)27-12-19(25-18-6-4-3-5-7-18)21(26-27)16-8-10-17(24)11-9-16/h3-12,20,22-23,25H,13H2,1-2H3/t20-,22-,23-/m1/s1.
What are the key properties of [(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate?
[(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate has a molecular weight of 455.90 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4-acetyloxy-5-[4-anilino-3-(4-chlorophenyl)pyrazol-1-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 57255700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).