(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one

C20H18Cl2N4O — CID 172852940

IUPAC(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccc(-c3cn[nH]c3)cc2C1
InChIInChI=1S/C20H18Cl2N4O/c21-17-4-3-13(18(22)7-17)6-19(23)20(27)26-10-14-2-1-12(5-15(14)11-26)16-8-24-25-9-16/h1-5,7-9,19H,6,10-11,23H2,(H,24,25)/t19-/m1/s1
InChIKeyYHSVZHPTNOCATQ-LJQANCHMSA-N
MW401.30 g/mol
LogP3.80
Rot. Bonds4

About (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one

(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one (PubChem CID 172852940) has the molecular formula C20H18Cl2N4O and a molecular weight of 401.30 g/mol. Its IUPAC name is (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one
PubChem CID172852940
Molecular FormulaC20H18Cl2N4O
Molecular Weight401.30 g/mol
Exact Mass400.09
IUPAC Name(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one
SMILESN[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccc(-c3cn[nH]c3)cc2C1
InChIInChI=1S/C20H18Cl2N4O/c21-17-4-3-13(18(22)7-17)6-19(23)20(27)26-10-14-2-1-12(5-15(14)11-26)16-8-24-25-9-16/h1-5,7-9,19H,6,10-11,23H2,(H,24,25)/t19-/m1/s1
InChIKeyYHSVZHPTNOCATQ-LJQANCHMSA-N
XLogP3.80
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-1H-pyrazole-4-sulfonamide
CID 175782051
2-amino-3-[2-chloro-4-(4-chlorophenyl)phenyl]-1-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 69182106
3-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-N,N-dimethylbenzamide
CID 69193873
N-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methanesulfinamide
CID 164907179
N-[[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]acetamide
CID 69193561
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)propan-1-one;(2R)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 159050555
2-amino-1-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one;methanesulfinate
CID 164907224
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-(3,5-dimethoxyphenyl)urea
CID 69237879
(2R)-2-amino-1-[5-[cyclohexyl(methyl)amino]-1,3-dihydroisoindol-2-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 69237846
N-[[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]methyl]-2-methylbutanamide
CID 69193312
1-[2-[2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-3-[4-(dimethylamino)phenyl]urea
CID 69193547
3-[2-[(2R)-2-amino-3-(2,4-dichlorophenyl)propanoyl]-1,3-dihydroisoindol-5-yl]-1,1-bis(3,5-dimethoxyphenyl)urea
CID 69186154

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one (CID 172852940) is (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one is N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccc(-c3cn[nH]c3)cc2C1.
What is the InChIKey of (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one?
The InChIKey is YHSVZHPTNOCATQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18Cl2N4O/c21-17-4-3-13(18(22)7-17)6-19(23)20(27)26-10-14-2-1-12(5-15(14)11-26)16-8-24-25-9-16/h1-5,7-9,19H,6,10-11,23H2,(H,24,25)/t19-/m1/s1.
What are the key properties of (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one?
(2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one has a molecular weight of 401.30 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(2,4-dichlorophenyl)-1-[5-(1H-pyrazol-4-yl)-1,3-dihydroisoindol-2-yl]propan-1-one is sourced from PubChem (CID 172852940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).