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

C23H20BrFN4O2S — CID 136630498

IUPAC2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(SCC(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)[nH]c(=O)c1C
InChIInChI=1S/C23H20BrFN4O2S/c1-13-14(2)26-23(27-22(13)31)32-12-21(30)29-20(16-5-9-18(25)10-6-16)11-19(28-29)15-3-7-17(24)8-4-15/h3-10,20H,11-12H2,1-2H3,(H,26,27,31)
InChIKeyOLVLNUGFCHWYDX-UHFFFAOYSA-N
MW515.41 g/mol
LogP4.76
Rot. Bonds5

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

2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 136630498) has the molecular formula C23H20BrFN4O2S and a molecular weight of 515.41 g/mol. Its IUPAC name is 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID136630498
Molecular FormulaC23H20BrFN4O2S
Molecular Weight515.41 g/mol
Exact Mass514.05
IUPAC Name2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(SCC(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)[nH]c(=O)c1C
InChIInChI=1S/C23H20BrFN4O2S/c1-13-14(2)26-23(27-22(13)31)32-12-21(30)29-20(16-5-9-18(25)10-6-16)11-19(28-29)15-3-7-17(24)8-4-15/h3-10,20H,11-12H2,1-2H3,(H,26,27,31)
InChIKeyOLVLNUGFCHWYDX-UHFFFAOYSA-N
XLogP4.76
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one (CID 136630498) is 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(SCC(=O)N2N=C(c3ccc(Br)cc3)CC2c2ccc(F)cc2)[nH]c(=O)c1C.
What is the InChIKey of 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is OLVLNUGFCHWYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN4O2S/c1-13-14(2)26-23(27-22(13)31)32-12-21(30)29-20(16-5-9-18(25)10-6-16)11-19(28-29)15-3-7-17(24)8-4-15/h3-10,20H,11-12H2,1-2H3,(H,26,27,31).
What are the key properties of 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one?
2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 515.41 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136630498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).