9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

C15H18ClN3O — CID 82269923

IUPAC9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
SMILESClc1c2c(nc3cc(C4CCOCC4)nn13)CCCC2
InChIInChI=1S/C15H18ClN3O/c16-15-11-3-1-2-4-12(11)17-14-9-13(18-19(14)15)10-5-7-20-8-6-10/h9-10H,1-8H2
InChIKeyPVJUBROTCLRBOE-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.16
Rot. Bonds1

About 9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline

9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline (PubChem CID 82269923) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline.

Molecular Properties

Compound Name9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
PubChem CID82269923
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
SMILESClc1c2c(nc3cc(C4CCOCC4)nn13)CCCC2
InChIInChI=1S/C15H18ClN3O/c16-15-11-3-1-2-4-12(11)17-14-9-13(18-19(14)15)10-5-7-20-8-6-10/h9-10H,1-8H2
InChIKeyPVJUBROTCLRBOE-UHFFFAOYSA-N
XLogP3.16
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The IUPAC name of 9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline (CID 82269923) is 9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline.
What is the SMILES notation for 9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The canonical SMILES for 9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline is Clc1c2c(nc3cc(C4CCOCC4)nn13)CCCC2.
What is the InChIKey of 9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
The InChIKey is PVJUBROTCLRBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c16-15-11-3-1-2-4-12(11)17-14-9-13(18-19(14)15)10-5-7-20-8-6-10/h9-10H,1-8H2.
What are the key properties of 9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline?
9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline has a molecular weight of 291.78 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline is sourced from PubChem (CID 82269923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).