2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one

C25H25BrN4O4S — CID 136630500

IUPAC2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nc(C)c(C)c(=O)[nH]2)cc1OC
InChIInChI=1S/C25H25BrN4O4S/c1-14-15(2)27-25(28-24(14)32)35-13-23(31)30-20(17-7-10-21(33-3)22(11-17)34-4)12-19(29-30)16-5-8-18(26)9-6-16/h5-11,20H,12-13H2,1-4H3,(H,27,28,32)
InChIKeyOTIZBCXQRIIYED-UHFFFAOYSA-N
MW557.47 g/mol
LogP4.64
Rot. Bonds7

About 2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one

2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136630500) has the molecular formula C25H25BrN4O4S and a molecular weight of 557.47 g/mol. Its IUPAC name is 2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136630500
Molecular FormulaC25H25BrN4O4S
Molecular Weight557.47 g/mol
Exact Mass556.08
IUPAC Name2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCOc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nc(C)c(C)c(=O)[nH]2)cc1OC
InChIInChI=1S/C25H25BrN4O4S/c1-14-15(2)27-25(28-24(14)32)35-13-23(31)30-20(17-7-10-21(33-3)22(11-17)34-4)12-19(29-30)16-5-8-18(26)9-6-16/h5-11,20H,12-13H2,1-4H3,(H,27,28,32)
InChIKeyOTIZBCXQRIIYED-UHFFFAOYSA-N
XLogP4.64
TPSA96.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-ethyl-2-[2-[3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135931483
2-[2-[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-ethyl-1H-pyrimidin-6-one
CID 135760329
5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 24854559
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488625
1-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]indole-2,3-dione
CID 66488716
1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethanone
CID 5219800
6-(3-bromophenyl)-2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyridazin-3-one
CID 121050032
4-[6-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-1-yl]benzenesulfonamide
CID 135516353
3-[2-[5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-5-methyl-8,8a-dihydro-1H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
CID 73330058
4-[(3S)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1145872
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488358
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CID 41072458

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one (CID 136630500) is 2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one is COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)CSc2nc(C)c(C)c(=O)[nH]2)cc1OC.
What is the InChIKey of 2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is OTIZBCXQRIIYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O4S/c1-14-15(2)27-25(28-24(14)32)35-13-23(31)30-20(17-7-10-21(33-3)22(11-17)34-4)12-19(29-30)16-5-8-18(26)9-6-16/h5-11,20H,12-13H2,1-4H3,(H,27,28,32).
What are the key properties of 2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 557.47 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136630500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).