2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

C14H21N3S — CID 82270114

IUPAC2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCCc1cc(=S)n2[nH]c(C(CC)CC)cc2n1
InChIInChI=1S/C14H21N3S/c1-4-7-11-8-14(18)17-13(15-11)9-12(16-17)10(5-2)6-3/h8-10,16H,4-7H2,1-3H3
InChIKeyMINSYLGMIBODEV-UHFFFAOYSA-N
MW263.41 g/mol
LogP4.25
Rot. Bonds5

About 2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione

2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (PubChem CID 82270114) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.

Molecular Properties

Compound Name2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
PubChem CID82270114
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
SMILESCCCc1cc(=S)n2[nH]c(C(CC)CC)cc2n1
InChIInChI=1S/C14H21N3S/c1-4-7-11-8-14(18)17-13(15-11)9-12(16-17)10(5-2)6-3/h8-10,16H,4-7H2,1-3H3
InChIKeyMINSYLGMIBODEV-UHFFFAOYSA-N
XLogP4.25
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 54.25
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-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The IUPAC name of 2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione (CID 82270114) is 2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione.
What is the SMILES notation for 2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The canonical SMILES for 2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is CCCc1cc(=S)n2[nH]c(C(CC)CC)cc2n1.
What is the InChIKey of 2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
The InChIKey is MINSYLGMIBODEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-4-7-11-8-14(18)17-13(15-11)9-12(16-17)10(5-2)6-3/h8-10,16H,4-7H2,1-3H3.
What are the key properties of 2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione?
2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione has a molecular weight of 263.41 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione is sourced from PubChem (CID 82270114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).