(2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal

C21H17ClFN3O2 — CID 86681462

IUPAC(2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN([C@H](C=O)Cc1cccc(F)c1)C2=O
InChIInChI=1S/C21H17ClFN3O2/c1-25-20(19(22)10-24-25)14-5-6-18-15(9-14)11-26(21(18)28)17(12-27)8-13-3-2-4-16(23)7-13/h2-7,9-10,12,17H,8,11H2,1H3/t17-/m0/s1
InChIKeyRMQGQOUOOCATSE-KRWDZBQOSA-N
MW397.84 g/mol
LogP3.65
Rot. Bonds5

About (2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal

(2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal (PubChem CID 86681462) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is (2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal.

Molecular Properties

Compound Name(2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal
PubChem CID86681462
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name(2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal
SMILESCn1ncc(Cl)c1-c1ccc2c(c1)CN([C@H](C=O)Cc1cccc(F)c1)C2=O
InChIInChI=1S/C21H17ClFN3O2/c1-25-20(19(22)10-24-25)14-5-6-18-15(9-14)11-26(21(18)28)17(12-27)8-13-3-2-4-16(23)7-13/h2-7,9-10,12,17H,8,11H2,1H3/t17-/m0/s1
InChIKeyRMQGQOUOOCATSE-KRWDZBQOSA-N
XLogP3.65
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal 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

2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one
CID 78110430
2-[2-[6-(4-fluoro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propyl]isoindole-1,3-dione
CID 123465113
3-[(2S)-3-amino-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]benzonitrile
CID 71554880
2-[(2S)-1-amino-3-(3-pyridin-4-ylphenyl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
CID 89499781
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(methoxymethyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 89499479
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1-methyl-4-naphthalen-1-ylpyrazol-5-yl)-3H-isoindol-1-one
CID 71555632
2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-5-[4-(2-methoxy-3-pyridinyl)-1-methylpyrazol-5-yl]-3H-isoindol-1-one
CID 71555702
2-[(2S)-1-amino-3-(1,3-thiazol-4-yl)propan-2-yl]-5-(4-chloro-1-methylpyrazol-5-yl)-3H-isoindol-1-one
CID 89499538
2-[(2S)-3-(3,5-difluorophenyl)-2-[6-(4-iodo-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione
CID 89499760
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-fluorophenyl)ethanol
CID 114643064
2-[(2S)-1-amino-3-phenylpropan-2-yl]-5-[1-methyl-4-(methylsulfanylmethyl)pyrazol-5-yl]-3H-isoindol-1-one
CID 89499836
2-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 71555269

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal?
The IUPAC name of (2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal (CID 86681462) is (2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal.
What is the SMILES notation for (2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal?
The canonical SMILES for (2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal is Cn1ncc(Cl)c1-c1ccc2c(c1)CN([C@H](C=O)Cc1cccc(F)c1)C2=O.
What is the InChIKey of (2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal?
The InChIKey is RMQGQOUOOCATSE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-25-20(19(22)10-24-25)14-5-6-18-15(9-14)11-26(21(18)28)17(12-27)8-13-3-2-4-16(23)7-13/h2-7,9-10,12,17H,8,11H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal?
(2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal has a molecular weight of 397.84 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal is sourced from PubChem (CID 86681462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).