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

C18H22N4OS — CID 16668170

IUPAC3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol
SMILESCc1nn2c(NCCCO)c3c(nc2c1-c1cccs1)CCCC3
InChIInChI=1S/C18H22N4OS/c1-12-16(15-8-4-11-24-15)18-20-14-7-3-2-6-13(14)17(22(18)21-12)19-9-5-10-23/h4,8,11,19,23H,2-3,5-7,9-10H2,1H3
InChIKeyDJLRMOKAMQFWNC-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.44
Rot. Bonds5

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

3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol (PubChem CID 16668170) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol
PubChem CID16668170
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol
SMILESCc1nn2c(NCCCO)c3c(nc2c1-c1cccs1)CCCC3
InChIInChI=1S/C18H22N4OS/c1-12-16(15-8-4-11-24-15)18-20-14-7-3-2-6-13(14)17(22(18)21-12)19-9-5-10-23/h4,8,11,19,23H,2-3,5-7,9-10H2,1H3
InChIKeyDJLRMOKAMQFWNC-UHFFFAOYSA-N
XLogP3.44
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol?
The IUPAC name of 3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol (CID 16668170) is 3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol is Cc1nn2c(NCCCO)c3c(nc2c1-c1cccs1)CCCC3.
What is the InChIKey of 3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol?
The InChIKey is DJLRMOKAMQFWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-12-16(15-8-4-11-24-15)18-20-14-7-3-2-6-13(14)17(22(18)21-12)19-9-5-10-23/h4,8,11,19,23H,2-3,5-7,9-10H2,1H3.
What are the key properties of 3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol?
3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol has a molecular weight of 342.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-thiophen-2-yl-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl)amino]propan-1-ol is sourced from PubChem (CID 16668170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).