4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione

C25H16BrFN4S — CID 57390681

IUPAC4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione
SMILESFc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccc(Br)cc3)nc(=S)[nH]2)cc1
InChIInChI=1S/C25H16BrFN4S/c26-18-10-6-16(7-11-18)22-14-23(29-25(32)28-22)21-15-31(20-4-2-1-3-5-20)30-24(21)17-8-12-19(27)13-9-17/h1-15H,(H,28,29,32)
InChIKeyWMUBPNOIIIJPHY-UHFFFAOYSA-N
MW503.40 g/mol
LogP7.23
Rot. Bonds4

About 4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione

4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione (PubChem CID 57390681) has the molecular formula C25H16BrFN4S and a molecular weight of 503.40 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione
PubChem CID57390681
Molecular FormulaC25H16BrFN4S
Molecular Weight503.40 g/mol
Exact Mass502.03
IUPAC Name4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione
SMILESFc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccc(Br)cc3)nc(=S)[nH]2)cc1
InChIInChI=1S/C25H16BrFN4S/c26-18-10-6-16(7-11-18)22-14-23(29-25(32)28-22)21-15-31(20-4-2-1-3-5-20)30-24(21)17-8-12-19(27)13-9-17/h1-15H,(H,28,29,32)
InChIKeyWMUBPNOIIIJPHY-UHFFFAOYSA-N
XLogP7.23
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.40
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione?
The IUPAC name of 4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione (CID 57390681) is 4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione is Fc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccc(Br)cc3)nc(=S)[nH]2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione?
The InChIKey is WMUBPNOIIIJPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrFN4S/c26-18-10-6-16(7-11-18)22-14-23(29-25(32)28-22)21-15-31(20-4-2-1-3-5-20)30-24(21)17-8-12-19(27)13-9-17/h1-15H,(H,28,29,32).
What are the key properties of 4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione?
4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione has a molecular weight of 503.40 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 57390681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).