3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione

C18H15BrN4O3S — CID 66488861

IUPAC3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccs1
InChIInChI=1S/C18H15BrN4O3S/c19-12-5-3-11(4-6-12)13-8-14(15-2-1-7-27-15)23(21-13)17(25)10-22-16(24)9-20-18(22)26/h1-7,14H,8-10H2,(H,20,26)
InChIKeyKSXJZVDRQBHMKY-UHFFFAOYSA-N
MW447.31 g/mol
LogP2.74
Rot. Bonds4

About 3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione

3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 66488861) has the molecular formula C18H15BrN4O3S and a molecular weight of 447.31 g/mol. Its IUPAC name is 3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID66488861
Molecular FormulaC18H15BrN4O3S
Molecular Weight447.31 g/mol
Exact Mass446.00
IUPAC Name3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESO=C1CNC(=O)N1CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccs1
InChIInChI=1S/C18H15BrN4O3S/c19-12-5-3-11(4-6-12)13-8-14(15-2-1-7-27-15)23(21-13)17(25)10-22-16(24)9-20-18(22)26/h1-7,14H,8-10H2,(H,20,26)
InChIKeyKSXJZVDRQBHMKY-UHFFFAOYSA-N
XLogP2.74
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 47081862
1-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 18359788
1-[(3S)-5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 100659692
5-[5-(4-methylphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 119040855
3-[2-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 41117291
(3R)-2-(4-bromophenyl)-5-(4-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7206586
1-[2-[(3R)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 40881867
[(3R)-5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 951407
5-chloro-1-[2-(5-naphthalen-2-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]indole-2,3-dione
CID 66488850
2-(3-bromophenyl)-5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 3093187
[(3S)-5-(4-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 100750142
3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 66488828

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione (CID 66488861) is 3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione is O=C1CNC(=O)N1CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccs1.
What is the InChIKey of 3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is KSXJZVDRQBHMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3S/c19-12-5-3-11(4-6-12)13-8-14(15-2-1-7-27-15)23(21-13)17(25)10-22-16(24)9-20-18(22)26/h1-7,14H,8-10H2,(H,20,26).
What are the key properties of 3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione?
3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 447.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 66488861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).