2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C17H17N3S — CID 82270260

IUPAC2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESS=c1cc(-c2ccccc2)nc2cc(C3CCCC3)[nH]n12
InChIInChI=1S/C17H17N3S/c21-17-11-14(12-6-2-1-3-7-12)18-16-10-15(19-20(16)17)13-8-4-5-9-13/h1-3,6-7,10-11,13,19H,4-5,8-9H2
InChIKeyZRCXGVVYWTWSAT-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.72
Rot. Bonds2

About 2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270260) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270260
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESS=c1cc(-c2ccccc2)nc2cc(C3CCCC3)[nH]n12
InChIInChI=1S/C17H17N3S/c21-17-11-14(12-6-2-1-3-7-12)18-16-10-15(19-20(16)17)13-8-4-5-9-13/h1-3,6-7,10-11,13,19H,4-5,8-9H2
InChIKeyZRCXGVVYWTWSAT-UHFFFAOYSA-N
XLogP4.72
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.72
H-Bond Donors ≤ 51
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 2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270260) is 2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is S=c1cc(-c2ccccc2)nc2cc(C3CCCC3)[nH]n12.
What is the InChIKey of 2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is ZRCXGVVYWTWSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c21-17-11-14(12-6-2-1-3-7-12)18-16-10-15(19-20(16)17)13-8-4-5-9-13/h1-3,6-7,10-11,13,19H,4-5,8-9H2.
What are the key properties of 2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 295.41 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).