4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one

C20H18BrN3O2 — CID 162696616

IUPAC4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
SMILESCOc1cccc([C@@H](C)N2Cc3c(Br)cc(-c4cn[nH]c4)cc3C2=O)c1
InChIInChI=1S/C20H18BrN3O2/c1-12(13-4-3-5-16(6-13)26-2)24-11-18-17(20(24)25)7-14(8-19(18)21)15-9-22-23-10-15/h3-10,12H,11H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyLOFUVCAHASPZBR-GFCCVEGCSA-N
MW412.29 g/mol
LogP4.56
Rot. Bonds4

About 4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one

4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one (PubChem CID 162696616) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
PubChem CID162696616
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
SMILESCOc1cccc([C@@H](C)N2Cc3c(Br)cc(-c4cn[nH]c4)cc3C2=O)c1
InChIInChI=1S/C20H18BrN3O2/c1-12(13-4-3-5-16(6-13)26-2)24-11-18-17(20(24)25)7-14(8-19(18)21)15-9-22-23-10-15/h3-10,12H,11H2,1-2H3,(H,22,23)/t12-/m1/s1
InChIKeyLOFUVCAHASPZBR-GFCCVEGCSA-N
XLogP4.56
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1-(3-methoxyphenyl)ethyl]-4-(oxan-4-yl)-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one
CID 162696544
2-(3-methoxyphenyl)-2-[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]acetic acid
CID 155594102
2-(3-methoxyphenyl)-2-(methylamino)-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide
CID 137425440
but-1-yne;4-(3-methoxyphenyl)-1H-pyrazole
CID 174488509
(2S)-2-amino-2-(3-methoxyphenyl)-N-[3-(1H-pyrazol-4-yl)-1H-indol-7-yl]acetamide
CID 175994897
6-bromo-2-[1-(3-methoxyphenyl)but-3-enyl]-3H-isoindol-1-one
CID 155212326
(1S)-1-(3-methoxyphenyl)-10-(1H-pyrazol-4-yl)-2,4,5,6,7,7a-hexahydro-1H-[1,4]oxazonino[5,4-a]isoindol-12-one;sulfane
CID 165071184
N-[1-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(1H-pyrazol-4-yl)-1H-indole-7-carboxamide
CID 170599014
[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-[6-(1H-pyrazol-4-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 139505552
(2R)-3-amino-2-(3-methoxyphenyl)-N-[3-(1H-pyrazol-4-yl)-1H-indol-7-yl]propanamide
CID 178185458
8-fluoro-3-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
CID 155594072
1-methoxy-3-[3-(3-methoxyphenyl)butan-2-yl]benzene
CID 12861418

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
The IUPAC name of 4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one (CID 162696616) is 4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one is COc1cccc([C@@H](C)N2Cc3c(Br)cc(-c4cn[nH]c4)cc3C2=O)c1.
What is the InChIKey of 4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
The InChIKey is LOFUVCAHASPZBR-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-12(13-4-3-5-16(6-13)26-2)24-11-18-17(20(24)25)7-14(8-19(18)21)15-9-22-23-10-15/h3-10,12H,11H2,1-2H3,(H,22,23)/t12-/m1/s1.
What are the key properties of 4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one?
4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one has a molecular weight of 412.29 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 162696616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).