1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione

C13H9ClF2N4S — CID 155714889

IUPAC1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2cccc(Cl)c2)c2[nH]c(C(F)F)nc(=S)c12
InChIInChI=1S/C13H9ClF2N4S/c1-6-9-12(17-11(10(15)16)18-13(9)21)20(19-6)8-4-2-3-7(14)5-8/h2-5,10H,1H3,(H,17,18,21)
InChIKeyPROAIPPWCSPGIE-UHFFFAOYSA-N
MW326.76 g/mol
LogP4.38
Rot. Bonds2

About 1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione

1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione (PubChem CID 155714889) has the molecular formula C13H9ClF2N4S and a molecular weight of 326.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
PubChem CID155714889
Molecular FormulaC13H9ClF2N4S
Molecular Weight326.76 g/mol
Exact Mass326.02
IUPAC Name1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione
SMILESCc1nn(-c2cccc(Cl)c2)c2[nH]c(C(F)F)nc(=S)c12
InChIInChI=1S/C13H9ClF2N4S/c1-6-9-12(17-11(10(15)16)18-13(9)21)20(19-6)8-4-2-3-7(14)5-8/h2-5,10H,1H3,(H,17,18,21)
InChIKeyPROAIPPWCSPGIE-UHFFFAOYSA-N
XLogP4.38
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 54.38
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

N-(3-chloro-4-methylphenyl)-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 8741335
N-(3-chlorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 2815115
1-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-amine
CID 1810630
N-(3-chlorophenyl)-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 51347854
1-(3-chlorophenyl)-3-methyl-6-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135521595
2-(3-chlorophenyl)-5-methyl-N-phenylpyrazol-3-amine
CID 2356925
N-(4-chlorophenyl)-5-methyl-2-phenylpyrazol-3-amine
CID 2400956
1-(3-Tert-butyl-1-phenylpyrazol-5-yl)-3-(4-chlorophenyl)thiourea
CID 11036423
N-(3-chlorophenyl)-2-(1,1-difluoropropyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 53392705
N-(3-chloro-4-fluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-4-methylpyridazin-3-amine
CID 166633436
3-tert-butyl-1-(3-chlorophenyl)-1H-pyrazol-5-amine
CID 2973588
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1H-pyrazol-5-amine
CID 3279301

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The IUPAC name of 1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione (CID 155714889) is 1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione.
What is the SMILES notation for 1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The canonical SMILES for 1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione is Cc1nn(-c2cccc(Cl)c2)c2[nH]c(C(F)F)nc(=S)c12.
What is the InChIKey of 1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
The InChIKey is PROAIPPWCSPGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N4S/c1-6-9-12(17-11(10(15)16)18-13(9)21)20(19-6)8-4-2-3-7(14)5-8/h2-5,10H,1H3,(H,17,18,21).
What are the key properties of 1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione?
1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione has a molecular weight of 326.76 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-6-(difluoromethyl)-3-methyl-7H-pyrazolo[5,4-d]pyrimidine-4-thione is sourced from PubChem (CID 155714889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).