1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone

C26H25Br2N3O3S — CID 159791207

IUPAC1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(CS(=O)(=O)c3cc(Br)ccc3Br)cc2)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H25Br2N3O3S/c1-17(32)31-25(20-8-11-22(12-9-20)30(2)3)15-24(29-31)19-6-4-18(5-7-19)16-35(33,34)26-14-21(27)10-13-23(26)28/h4-14,25H,15-16H2,1-3H3
InChIKeyNIOUAAZCYAOSRG-UHFFFAOYSA-N
MW619.38 g/mol
LogP5.95
Rot. Bonds6

About 1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone

1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 159791207) has the molecular formula C26H25Br2N3O3S and a molecular weight of 619.38 g/mol. Its IUPAC name is 1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID159791207
Molecular FormulaC26H25Br2N3O3S
Molecular Weight619.38 g/mol
Exact Mass617.00
IUPAC Name1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(CS(=O)(=O)c3cc(Br)ccc3Br)cc2)CC1c1ccc(N(C)C)cc1
InChIInChI=1S/C26H25Br2N3O3S/c1-17(32)31-25(20-8-11-22(12-9-20)30(2)3)15-24(29-31)19-6-4-18(5-7-19)16-35(33,34)26-14-21(27)10-13-23(26)28/h4-14,25H,15-16H2,1-3H3
InChIKeyNIOUAAZCYAOSRG-UHFFFAOYSA-N
XLogP5.95
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.38
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
CID 10770059
4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78429729
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
N-[4-[2-acetyl-3-(3-bromophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
CID 10651914
1-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2878901
(2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone
CID 98144329
1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 3738757
4-[(3R)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7058514
1-[5-(3,5-dichloro-2-hydroxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 135503895
1-[5-(4-bromophenyl)-3-(9-ethylcarbazol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 23885010
4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 160504829
4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6982601

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (CID 159791207) is 1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(CS(=O)(=O)c3cc(Br)ccc3Br)cc2)CC1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is NIOUAAZCYAOSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Br2N3O3S/c1-17(32)31-25(20-8-11-22(12-9-20)30(2)3)15-24(29-31)19-6-4-18(5-7-19)16-35(33,34)26-14-21(27)10-13-23(26)28/h4-14,25H,15-16H2,1-3H3.
What are the key properties of 1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 619.38 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 159791207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).