2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one

C22H23FN4O — CID 78110430

IUPAC2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCc1cnn(C)c1-c1ccc2c(c1)CN(C(CN)Cc1cccc(F)c1)C2=O
InChIInChI=1S/C22H23FN4O/c1-14-12-25-26(2)21(14)16-6-7-20-17(10-16)13-27(22(20)28)19(11-24)9-15-4-3-5-18(23)8-15/h3-8,10,12,19H,9,11,13,24H2,1-2H3
InChIKeyMRCLPTSHSFKKTE-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.06
Rot. Bonds5

About 2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one

2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one (PubChem CID 78110430) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one
PubChem CID78110430
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one
SMILESCc1cnn(C)c1-c1ccc2c(c1)CN(C(CN)Cc1cccc(F)c1)C2=O
InChIInChI=1S/C22H23FN4O/c1-14-12-25-26(2)21(14)16-6-7-20-17(10-16)13-27(22(20)28)19(11-24)9-15-4-3-5-18(23)8-15/h3-8,10,12,19H,9,11,13,24H2,1-2H3
InChIKeyMRCLPTSHSFKKTE-UHFFFAOYSA-N
XLogP3.06
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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-phenylpropan-2-yl]-5-[1-methyl-4-(methylsulfanylmethyl)pyrazol-5-yl]-3H-isoindol-1-one
CID 89499836
(2S)-2-[6-(4-chloro-1-methylpyrazol-5-yl)-3-oxo-1H-isoindol-2-yl]-3-(3-fluorophenyl)propanal
CID 86681462
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
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-[2-amino-1-(3-fluorophenyl)ethyl]-5-(2-methylpyrazol-3-yl)-3H-isoindol-1-one
CID 71555269
2-[(2R)-3-(3,5-difluorophenyl)-2-[6-(2-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]propyl]isoindole-1,3-dione
CID 89499792

Frequently Asked Questions

What is the IUPAC name of 2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one (CID 78110430) is 2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one is Cc1cnn(C)c1-c1ccc2c(c1)CN(C(CN)Cc1cccc(F)c1)C2=O.
What is the InChIKey of 2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one?
The InChIKey is MRCLPTSHSFKKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-14-12-25-26(2)21(14)16-6-7-20-17(10-16)13-27(22(20)28)19(11-24)9-15-4-3-5-18(23)8-15/h3-8,10,12,19H,9,11,13,24H2,1-2H3.
What are the key properties of 2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one?
2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one has a molecular weight of 378.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-amino-3-(3-fluorophenyl)propan-2-yl]-5-(1,4-dimethylpyrazol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 78110430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).