4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione

C18H15FN4S — CID 139213703

IUPAC4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)NC(=S)N2
InChIInChI=1S/C18H15FN4S/c1-11-15-16(12-7-9-13(19)10-8-12)20-18(24)21-17(15)23(22-11)14-5-3-2-4-6-14/h2-10,16H,1H3,(H2,20,21,24)
InChIKeyNIMRBLRENXWQSZ-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.71
Rot. Bonds2

About 4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione

4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione (PubChem CID 139213703) has the molecular formula C18H15FN4S and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione
PubChem CID139213703
Molecular FormulaC18H15FN4S
Molecular Weight338.41 g/mol
Exact Mass338.10
IUPAC Name4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)NC(=S)N2
InChIInChI=1S/C18H15FN4S/c1-11-15-16(12-7-9-13(19)10-8-12)20-18(24)21-17(15)23(22-11)14-5-3-2-4-6-14/h2-10,16H,1H3,(H2,20,21,24)
InChIKeyNIMRBLRENXWQSZ-UHFFFAOYSA-N
XLogP3.71
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione?
The IUPAC name of 4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione (CID 139213703) is 4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione.
What is the SMILES notation for 4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione?
The canonical SMILES for 4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione is Cc1nn(-c2ccccc2)c2c1C(c1ccc(F)cc1)NC(=S)N2.
What is the InChIKey of 4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione?
The InChIKey is NIMRBLRENXWQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4S/c1-11-15-16(12-7-9-13(19)10-8-12)20-18(24)21-17(15)23(22-11)14-5-3-2-4-6-14/h2-10,16H,1H3,(H2,20,21,24).
What are the key properties of 4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione?
4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione has a molecular weight of 338.41 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-d]pyrimidine-6-thione is sourced from PubChem (CID 139213703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).