N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide

C23H18Br3N3O3S — CID 10651914

IUPACN-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3cc(Br)ccc3Br)cc2)CC1c1cccc(Br)c1
InChIInChI=1S/C23H18Br3N3O3S/c1-14(30)29-22(16-3-2-4-17(24)11-16)13-21(27-29)15-5-8-19(9-6-15)28-33(31,32)23-12-18(25)7-10-20(23)26/h2-12,22,28H,13H2,1H3
InChIKeySQFXPFQRTHXPGI-UHFFFAOYSA-N
MW656.19 g/mol
LogP6.47
Rot. Bonds5

About N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide

N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide (PubChem CID 10651914) has the molecular formula C23H18Br3N3O3S and a molecular weight of 656.19 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
PubChem CID10651914
Molecular FormulaC23H18Br3N3O3S
Molecular Weight656.19 g/mol
Exact Mass652.86
IUPAC NameN-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3cc(Br)ccc3Br)cc2)CC1c1cccc(Br)c1
InChIInChI=1S/C23H18Br3N3O3S/c1-14(30)29-22(16-3-2-4-17(24)11-16)13-21(27-29)15-5-8-19(9-6-15)28-33(31,32)23-12-18(25)7-10-20(23)26/h2-12,22,28H,13H2,1H3
InChIKeySQFXPFQRTHXPGI-UHFFFAOYSA-N
XLogP6.47
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.19
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
CID 10770059
N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176593
1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 159791207
1-[(3S)-3-(3-bromophenyl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 100766450
1-[(3R)-3-(3-bromophenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092958
N-[4-[(3S)-2-acetyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 1093243
N-[4-[(3R)-2-acetyl-3-(4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081063
N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663990
1-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2878901
N-[4-[2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 71060233
N-[3-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543228
N-[4-[2-acetyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71060306

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide (CID 10651914) is N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide is CC(=O)N1N=C(c2ccc(NS(=O)(=O)c3cc(Br)ccc3Br)cc2)CC1c1cccc(Br)c1.
What is the InChIKey of N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide?
The InChIKey is SQFXPFQRTHXPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br3N3O3S/c1-14(30)29-22(16-3-2-4-17(24)11-16)13-21(27-29)15-5-8-19(9-6-15)28-33(31,32)23-12-18(25)7-10-20(23)26/h2-12,22,28H,13H2,1H3.
What are the key properties of N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide?
N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide has a molecular weight of 656.19 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide is sourced from PubChem (CID 10651914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).