3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol

C19H21FN4O — CID 3596340

IUPAC3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol
SMILESOCCCNc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCCC2
InChIInChI=1S/C19H21FN4O/c20-14-8-6-13(7-9-14)17-12-18-22-16-5-2-1-4-15(16)19(24(18)23-17)21-10-3-11-25/h6-9,12,21,25H,1-5,10-11H2
InChIKeySOTSLWIROVRBAO-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.21
Rot. Bonds5

About 3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol

3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol (PubChem CID 3596340) has the molecular formula C19H21FN4O and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol
PubChem CID3596340
Molecular FormulaC19H21FN4O
Molecular Weight340.40 g/mol
Exact Mass340.17
IUPAC Name3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol
SMILESOCCCNc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCCC2
InChIInChI=1S/C19H21FN4O/c20-14-8-6-13(7-9-14)17-12-18-22-16-5-2-1-4-15(16)19(24(18)23-17)21-10-3-11-25/h6-9,12,21,25H,1-5,10-11H2
InChIKeySOTSLWIROVRBAO-UHFFFAOYSA-N
XLogP3.21
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol (CID 3596340) is 3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol is OCCCNc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCCC2.
What is the InChIKey of 3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol?
The InChIKey is SOTSLWIROVRBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O/c20-14-8-6-13(7-9-14)17-12-18-22-16-5-2-1-4-15(16)19(24(18)23-17)21-10-3-11-25/h6-9,12,21,25H,1-5,10-11H2.
What are the key properties of 3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol?
3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol has a molecular weight of 340.40 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluorophenyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]amino]propan-1-ol is sourced from PubChem (CID 3596340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).