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

C26H19FN4S — CID 57394189

IUPAC6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione
SMILESCc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)[nH]c(=S)n2)cc1
InChIInChI=1S/C26H19FN4S/c1-17-7-9-18(10-8-17)23-15-24(29-26(32)28-23)22-16-31(21-5-3-2-4-6-21)30-25(22)19-11-13-20(27)14-12-19/h2-16H,1H3,(H,28,29,32)
InChIKeyYYKZGZGRBBCQBC-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.77
Rot. Bonds4

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

6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione (PubChem CID 57394189) has the molecular formula C26H19FN4S and a molecular weight of 438.53 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione
PubChem CID57394189
Molecular FormulaC26H19FN4S
Molecular Weight438.53 g/mol
Exact Mass438.13
IUPAC Name6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione
SMILESCc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)[nH]c(=S)n2)cc1
InChIInChI=1S/C26H19FN4S/c1-17-7-9-18(10-8-17)23-15-24(29-26(32)28-23)22-16-31(21-5-3-2-4-6-21)30-25(22)19-11-13-20(27)14-12-19/h2-16H,1H3,(H,28,29,32)
InChIKeyYYKZGZGRBBCQBC-UHFFFAOYSA-N
XLogP6.77
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.77
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 6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione (CID 57394189) is 6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione is Cc1ccc(-c2cc(-c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)[nH]c(=S)n2)cc1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione?
The InChIKey is YYKZGZGRBBCQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4S/c1-17-7-9-18(10-8-17)23-15-24(29-26(32)28-23)22-16-31(21-5-3-2-4-6-21)30-25(22)19-11-13-20(27)14-12-19/h2-16H,1H3,(H,28,29,32).
What are the key properties of 6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione?
6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione has a molecular weight of 438.53 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 57394189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).