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

C25H16ClFN4S — CID 57395956

IUPAC4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione
SMILESFc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccc(Cl)cc3)nc(=S)[nH]2)cc1
InChIInChI=1S/C25H16ClFN4S/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)
InChIKeyWWRYWFMQOSJAOL-UHFFFAOYSA-N
MW458.95 g/mol
LogP7.12
Rot. Bonds4

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

4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione (PubChem CID 57395956) has the molecular formula C25H16ClFN4S and a molecular weight of 458.95 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione
PubChem CID57395956
Molecular FormulaC25H16ClFN4S
Molecular Weight458.95 g/mol
Exact Mass458.08
IUPAC Name4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione
SMILESFc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccc(Cl)cc3)nc(=S)[nH]2)cc1
InChIInChI=1S/C25H16ClFN4S/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)
InChIKeyWWRYWFMQOSJAOL-UHFFFAOYSA-N
XLogP7.12
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.95
LogP ≤ 57.12
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-({[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}amino)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 9583945
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
CID 70696757
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-pyrazolyl]methyl]-2-(2-pyridinyl)ethanamine
CID 16188430
N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546285
N-[[3-(3-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546288
3-(4-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]-1-phenylpyrazole-4-carboxamide
CID 72707787
N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 73348042
N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 73354108
1-[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-propyl-4-piperidyl)methyl]methanamine
CID 73355627
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methylaniline
CID 66560342
5-(3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-3-(pyridin-3-yl)-4,5-dihydropyrazole-1-carbothioamide (6b)
CID 122198594
N-[[3-(4-fluorophenyl)-1-phenyl-4-pyrazolyl]methyl]-1-phenylmethanamine
CID 1288098

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione?
The IUPAC name of 4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione (CID 57395956) is 4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione is Fc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3ccc(Cl)cc3)nc(=S)[nH]2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione?
The InChIKey is WWRYWFMQOSJAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN4S/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-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione?
4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione has a molecular weight of 458.95 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 57395956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).