2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C13H10FN3S — CID 82270052

IUPAC2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1cc(=S)n2[nH]c(-c3cccc(F)c3)cc2n1
InChIInChI=1S/C13H10FN3S/c1-8-5-13(18)17-12(15-8)7-11(16-17)9-3-2-4-10(14)6-9/h2-7,16H,1H3
InChIKeyWDPHQKBBMWNKMS-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.51
Rot. Bonds1

About 2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270052) has the molecular formula C13H10FN3S and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270052
Molecular FormulaC13H10FN3S
Molecular Weight259.31 g/mol
Exact Mass259.06
IUPAC Name2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCc1cc(=S)n2[nH]c(-c3cccc(F)c3)cc2n1
InChIInChI=1S/C13H10FN3S/c1-8-5-13(18)17-12(15-8)7-11(16-17)9-3-2-4-10(14)6-9/h2-7,16H,1H3
InChIKeyWDPHQKBBMWNKMS-UHFFFAOYSA-N
XLogP3.51
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.51
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

5-methyl-2-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 12726134
5,6-dimethyl-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 82270176
2-(3-fluorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 1203817
2-(3-chlorophenyl)-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 784601
5-[[(4-fluorophenyl)methyl-(2-methylpropyl)amino]methyl]-2-(3-methylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46382027
3-fluoro-2-(3-fluorophenyl)-6-methylpyridine
CID 46312581
5-methyl-2-pyridin-4-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 86164563
5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 94076789
6-(3-fluorophenyl)-2-propan-2-yl-1H-pyrimidine-4-thione
CID 106515384
2-[6-(3-fluorophenyl)-5H-imidazo[1,2-b]pyrazol-2-yl]acetic acid
CID 82590186
2-(3-fluorophenyl)-5H-[1,2,4]triazolo[5,1-b][1,3,4]oxadiazole-6-thione
CID 10537758
1-fluoro-3-(3-fluorophenyl)-5-methylbenzene
CID 46313952

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270052) is 2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is Cc1cc(=S)n2[nH]c(-c3cccc(F)c3)cc2n1.
What is the InChIKey of 2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is WDPHQKBBMWNKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3S/c1-8-5-13(18)17-12(15-8)7-11(16-17)9-3-2-4-10(14)6-9/h2-7,16H,1H3.
What are the key properties of 2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 259.31 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).