2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane

C25H34BrN3O4 — CID 143478452

IUPAC2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane
SMILESCC.CN1C(C(O)CO)CC(=O)N1Cc1ccc(Br)cc1.O=CN1CCc2ccccc2C1
InChIInChI=1S/C13H17BrN2O3.C10H11NO.C2H6/c1-15-11(12(18)8-17)6-13(19)16(15)7-9-2-4-10(14)5-3-9;12-8-11-6-5-9-3-1-2-4-10(9)7-11;1-2/h2-5,11-12,17-18H,6-8H2,1H3;1-4,8H,5-7H2;1-2H3
InChIKeyKIYMDUHFKDRMKU-UHFFFAOYSA-N
MW520.47 g/mol
LogP2.98
Rot. Bonds5

About 2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane

2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane (PubChem CID 143478452) has the molecular formula C25H34BrN3O4 and a molecular weight of 520.47 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane
PubChem CID143478452
Molecular FormulaC25H34BrN3O4
Molecular Weight520.47 g/mol
Exact Mass519.17
IUPAC Name2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane
SMILESCC.CN1C(C(O)CO)CC(=O)N1Cc1ccc(Br)cc1.O=CN1CCc2ccccc2C1
InChIInChI=1S/C13H17BrN2O3.C10H11NO.C2H6/c1-15-11(12(18)8-17)6-13(19)16(15)7-9-2-4-10(14)5-3-9;12-8-11-6-5-9-3-1-2-4-10(9)7-11;1-2/h2-5,11-12,17-18H,6-8H2,1H3;1-4,8H,5-7H2;1-2H3
InChIKeyKIYMDUHFKDRMKU-UHFFFAOYSA-N
XLogP2.98
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydro-1H-isoquinoline-2-carbaldehyde;2,3-dihydroxypropanamide;ethane
CID 143479230
2-[(4-bromophenyl)methyl]-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2-dihydroxy-3-oxopropyl]-1H-pyrazol-3-one
CID 123739075
3,4-dihydro-1H-isoquinoline-2-carbaldehyde;methanol;N-(2-phenylethyl)formamide;1,2,3,4-tetrahydronaphthalene
CID 159631902
2-[(4-bromophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 63457850
1-[(4-bromophenyl)methyl]-N-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917777
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
7-[(4-bromophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 82018552
1-[(4-bromophenyl)methyl]-2,3-dihydroindole
CID 22199835
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 17200373
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 109017784
2-(2-methylprop-1-enyl)-3,4-dihydro-1H-isoquinoline
CID 165368262
(2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide
CID 71178647

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane?
The IUPAC name of 2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane (CID 143478452) is 2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane is CC.CN1C(C(O)CO)CC(=O)N1Cc1ccc(Br)cc1.O=CN1CCc2ccccc2C1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane?
The InChIKey is KIYMDUHFKDRMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3.C10H11NO.C2H6/c1-15-11(12(18)8-17)6-13(19)16(15)7-9-2-4-10(14)5-3-9;12-8-11-6-5-9-3-1-2-4-10(9)7-11;1-2/h2-5,11-12,17-18H,6-8H2,1H3;1-4,8H,5-7H2;1-2H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane?
2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane has a molecular weight of 520.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-5-(1,2-dihydroxyethyl)-1-methylpyrazolidin-3-one;3,4-dihydro-1H-isoquinoline-2-carbaldehyde;ethane is sourced from PubChem (CID 143478452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).