(5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one

C13H14ClN3O — CID 102220650

IUPAC(5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one
SMILESCC1=NN(C)[C@@]2(c3ccccc3C(=O)N2C)C1Cl
InChIInChI=1S/C13H14ClN3O/c1-8-11(14)13(17(3)15-8)10-7-5-4-6-9(10)12(18)16(13)2/h4-7,11H,1-3H3/t11?,13-/m0/s1
InChIKeyZFALSNFVSDAGKJ-YUZLPWPTSA-N
MW263.73 g/mol
LogP1.85
Rot. Bonds

About (5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one

(5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one (PubChem CID 102220650) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is (5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one.

Molecular Properties

Compound Name(5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one
PubChem CID102220650
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name(5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one
SMILESCC1=NN(C)[C@@]2(c3ccccc3C(=O)N2C)C1Cl
InChIInChI=1S/C13H14ClN3O/c1-8-11(14)13(17(3)15-8)10-7-5-4-6-9(10)12(18)16(13)2/h4-7,11H,1-3H3/t11?,13-/m0/s1
InChIKeyZFALSNFVSDAGKJ-YUZLPWPTSA-N
XLogP1.85
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one?
The IUPAC name of (5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one (CID 102220650) is (5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one.
What is the SMILES notation for (5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one?
The canonical SMILES for (5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one is CC1=NN(C)[C@@]2(c3ccccc3C(=O)N2C)C1Cl.
What is the InChIKey of (5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one?
The InChIKey is ZFALSNFVSDAGKJ-YUZLPWPTSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8-11(14)13(17(3)15-8)10-7-5-4-6-9(10)12(18)16(13)2/h4-7,11H,1-3H3/t11?,13-/m0/s1.
What are the key properties of (5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one?
(5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one has a molecular weight of 263.73 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one is sourced from PubChem (CID 102220650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).