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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Related Compounds

4-(4-bromophenyl)-6-[1-(3-chlorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]-1H-pyrimidine-2-thione
CID 155813387
4-(4-methoxyphenyl)-6-[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]-1H-pyrimidin-2-one
CID 155811971
4-(4-bromophenyl)-2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1,3-thiazole
CID 71732867
1-(4-fluorophenyl)sulfonyl-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]benzimidazole
CID 155559230
2-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-4-(4-methylphenyl)-1,3-thiazole
CID 71732963
3-(4-fluorophenyl)-1-phenylpyrazol-4-amine
CID 2104091
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-ol
CID 99938045
1,3,4-triphenylpyrazole
CID 555882
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 1051907
[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methanamine
CID 28910918
(5Z)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6295917
4-[4-(1H-benzimidazol-2-yl)-1-phenylpyrazol-3-yl]phenol
CID 155812966

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).