2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione

C13H15N3S — CID 82270229

IUPAC2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESS=c1c2c(nc3cc(C4CC4)[nH]n13)CCCC2
InChIInChI=1S/C13H15N3S/c17-13-9-3-1-2-4-10(9)14-12-7-11(8-5-6-8)15-16(12)13/h7-8,15H,1-6H2
InChIKeyFEKDPYXCVGHEOR-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.15
Rot. Bonds1

About 2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione

2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (PubChem CID 82270229) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.

Molecular Properties

Compound Name2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
PubChem CID82270229
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione
SMILESS=c1c2c(nc3cc(C4CC4)[nH]n13)CCCC2
InChIInChI=1S/C13H15N3S/c17-13-9-3-1-2-4-10(9)14-12-7-11(8-5-6-8)15-16(12)13/h7-8,15H,1-6H2
InChIKeyFEKDPYXCVGHEOR-UHFFFAOYSA-N
XLogP3.15
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.15
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-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The IUPAC name of 2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione (CID 82270229) is 2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione.
What is the SMILES notation for 2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The canonical SMILES for 2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is S=c1c2c(nc3cc(C4CC4)[nH]n13)CCCC2.
What is the InChIKey of 2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
The InChIKey is FEKDPYXCVGHEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c17-13-9-3-1-2-4-10(9)14-12-7-11(8-5-6-8)15-16(12)13/h7-8,15H,1-6H2.
What are the key properties of 2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione?
2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione has a molecular weight of 245.35 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-9-thione is sourced from PubChem (CID 82270229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).