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

C25H18FN5S — CID 57395957

IUPAC4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione
SMILESNc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)[nH]c(=S)n2)cc1
InChIInChI=1S/C25H18FN5S/c26-18-10-6-17(7-11-18)24-21(15-31(30-24)20-4-2-1-3-5-20)23-14-22(28-25(32)29-23)16-8-12-19(27)13-9-16/h1-15H,27H2,(H,28,29,32)
InChIKeyHNHRNRGQMOJEQX-UHFFFAOYSA-N
MW439.52 g/mol
LogP6.05
Rot. Bonds4

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

4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione (PubChem CID 57395957) has the molecular formula C25H18FN5S and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione
PubChem CID57395957
Molecular FormulaC25H18FN5S
Molecular Weight439.52 g/mol
Exact Mass439.13
IUPAC Name4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione
SMILESNc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)[nH]c(=S)n2)cc1
InChIInChI=1S/C25H18FN5S/c26-18-10-6-17(7-11-18)24-21(15-31(30-24)20-4-2-1-3-5-20)23-14-22(28-25(32)29-23)16-8-12-19(27)13-9-16/h1-15H,27H2,(H,28,29,32)
InChIKeyHNHRNRGQMOJEQX-UHFFFAOYSA-N
XLogP6.05
TPSA72.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione?
The IUPAC name of 4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione (CID 57395957) is 4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione is Nc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)[nH]c(=S)n2)cc1.
What is the InChIKey of 4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione?
The InChIKey is HNHRNRGQMOJEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5S/c26-18-10-6-17(7-11-18)24-21(15-31(30-24)20-4-2-1-3-5-20)23-14-22(28-25(32)29-23)16-8-12-19(27)13-9-16/h1-15H,27H2,(H,28,29,32).
What are the key properties of 4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione?
4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione has a molecular weight of 439.52 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 57395957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).