2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C20H22BrN3O2 — CID 8810512

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C20H22BrN3O2/c1-23(13-16-12-17(21)8-9-19(16)26-2)14-20(25)24-11-10-18(22-24)15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyXCDQISHMLZTAMC-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.53
Rot. Bonds6

About 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 8810512) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID8810512
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C20H22BrN3O2/c1-23(13-16-12-17(21)8-9-19(16)26-2)14-20(25)24-11-10-18(22-24)15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3
InChIKeyXCDQISHMLZTAMC-UHFFFAOYSA-N
XLogP3.53
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluorophenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 26514033
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 26598791
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-phenylethanamine
CID 782861
4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9103714
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4883197
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55347481
1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone
CID 39744906
N-(2,5-dimethoxyphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 31305972
2-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134001135
2-(2,4-dimethylphenoxy)-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 134036179
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267680

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 8810512) is 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is COc1ccc(Br)cc1CN(C)CC(=O)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is XCDQISHMLZTAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-23(13-16-12-17(21)8-9-19(16)26-2)14-20(25)24-11-10-18(22-24)15-6-4-3-5-7-15/h3-9,12H,10-11,13-14H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 416.32 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 8810512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).