3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C18H12ClN3S — CID 4896211

IUPAC3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESS=c1cc(-c2ccccc2)nc2c(-c3ccc(Cl)cc3)c[nH]n12
InChIInChI=1S/C18H12ClN3S/c19-14-8-6-12(7-9-14)15-11-20-22-17(23)10-16(21-18(15)22)13-4-2-1-3-5-13/h1-11,20H
InChIKeyICGVMWMAAIXLPO-UHFFFAOYSA-N
MW337.84 g/mol
LogP5.38
Rot. Bonds2

About 3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 4896211) has the molecular formula C18H12ClN3S and a molecular weight of 337.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID4896211
Molecular FormulaC18H12ClN3S
Molecular Weight337.84 g/mol
Exact Mass337.04
IUPAC Name3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESS=c1cc(-c2ccccc2)nc2c(-c3ccc(Cl)cc3)c[nH]n12
InChIInChI=1S/C18H12ClN3S/c19-14-8-6-12(7-9-14)15-11-20-22-17(23)10-16(21-18(15)22)13-4-2-1-3-5-13/h1-11,20H
InChIKeyICGVMWMAAIXLPO-UHFFFAOYSA-N
XLogP5.38
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.84
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 3764450
2,4-bis(4-chlorophenyl)-6-phenylpyridine
CID 3640020
6-(4-chlorophenyl)-8-phenylimidazo[1,2-a][1,8]naphthyridine
CID 11199068
3-(4-chlorophenyl)-5-phenyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 4975606
3-(4-chlorophenyl)-5-phenyl-N-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4893000
5-phenyl-3-(4-phenylthiophen-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 67787412
3-(4-fluorophenyl)-5-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70925446
N-[3-(4-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-N',N'-dimethylethane-1,2-diamine
CID 4971357
4-chloro-2-(4-chlorophenyl)-6-phenylpyrimidine
CID 582047
4-(4-chlorophenyl)-2-(4-fluorophenyl)quinoline
CID 56807096
N-butan-2-yl-3-(4-chlorophenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 4894015
3-(4-chlorophenyl)-2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 3802120

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 4896211) is 3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is S=c1cc(-c2ccccc2)nc2c(-c3ccc(Cl)cc3)c[nH]n12.
What is the InChIKey of 3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is ICGVMWMAAIXLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3S/c19-14-8-6-12(7-9-14)15-11-20-22-17(23)10-16(21-18(15)22)13-4-2-1-3-5-13/h1-11,20H.
What are the key properties of 3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 337.84 g/mol, XLogP of 5.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 4896211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).