2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one

C22H22BrN3O4 — CID 123739075

IUPAC2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one
SMILESO=C(C(O)C(O)c1cc(=O)n(Cc2ccc(Br)cc2)[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C22H22BrN3O4/c23-17-7-5-14(6-8-17)12-26-19(27)11-18(24-26)20(28)21(29)22(30)25-10-9-15-3-1-2-4-16(15)13-25/h1-8,11,20-21,24,28-29H,9-10,12-13H2
InChIKeyYEFOEWRRPBQXPB-UHFFFAOYSA-N
MW472.34 g/mol
LogP1.97
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one

2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one (PubChem CID 123739075) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one
PubChem CID123739075
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Name2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one
SMILESO=C(C(O)C(O)c1cc(=O)n(Cc2ccc(Br)cc2)[nH]1)N1CCc2ccccc2C1
InChIInChI=1S/C22H22BrN3O4/c23-17-7-5-14(6-8-17)12-26-19(27)11-18(24-26)20(28)21(29)22(30)25-10-9-15-3-1-2-4-16(15)13-25/h1-8,11,20-21,24,28-29H,9-10,12-13H2
InChIKeyYEFOEWRRPBQXPB-UHFFFAOYSA-N
XLogP1.97
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one (CID 123739075) is 2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one is O=C(C(O)C(O)c1cc(=O)n(Cc2ccc(Br)cc2)[nH]1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one?
The InChIKey is YEFOEWRRPBQXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c23-17-7-5-14(6-8-17)12-26-19(27)11-18(24-26)20(28)21(29)22(30)25-10-9-15-3-1-2-4-16(15)13-25/h1-8,11,20-21,24,28-29H,9-10,12-13H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one?
2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one has a molecular weight of 472.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one is sourced from PubChem (CID 123739075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).