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

C22H22BrN3O4 — CID 39744906

IUPAC1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1
InChIInChI=1S/C22H22BrN3O4/c1-25(13-15-11-16(23)7-8-19(15)28-2)14-22(27)26-18(21-6-4-10-30-21)12-17(24-26)20-5-3-9-29-20/h3-11,18H,12-14H2,1-2H3/t18-/m0/s1
InChIKeyPADJGDODXGTHFA-SFHVURJKSA-N
MW472.34 g/mol
LogP4.45
Rot. Bonds7

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

1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone (PubChem CID 39744906) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is 1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone
PubChem CID39744906
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC Name1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1
InChIInChI=1S/C22H22BrN3O4/c1-25(13-15-11-16(23)7-8-19(15)28-2)14-22(27)26-18(21-6-4-10-30-21)12-17(24-26)20-5-3-9-29-20/h3-11,18H,12-14H2,1-2H3/t18-/m0/s1
InChIKeyPADJGDODXGTHFA-SFHVURJKSA-N
XLogP4.45
TPSA71.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[2-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]acetate
CID 97204268
1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-chloro-1-methylimidazol-2-yl)methyl-methylamino]ethanone
CID 97260762
1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 47007073
1-[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(N-methylanilino)ethanone
CID 39744017
methyl 2-[[2-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-methylamino]benzoate
CID 86776534
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-[(3-methoxyphenyl)methyl-methylamino]ethanone
CID 8780602
2-[(3-fluorophenyl)methyl-methylamino]-1-[(3R)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 8908947
[(3R)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1234328
1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 55362580
2-[benzyl(cyclopropyl)amino]-1-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 55543703
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153482
4-[3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78468948

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone?
The IUPAC name of 1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone (CID 39744906) is 1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone is COc1ccc(Br)cc1CN(C)CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccco1.
What is the InChIKey of 1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone?
The InChIKey is PADJGDODXGTHFA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-25(13-15-11-16(23)7-8-19(15)28-2)14-22(27)26-18(21-6-4-10-30-21)12-17(24-26)20-5-3-9-29-20/h3-11,18H,12-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone?
1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone has a molecular weight of 472.34 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,5-bis(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 39744906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).