2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine

C22H23ClN6 — CID 3230162

IUPAC2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
SMILESClc1cccc(-c2cc3nc4c(c(NCCCn5ccnc5)n3n2)CCCC4)c1
InChIInChI=1S/C22H23ClN6/c23-17-6-3-5-16(13-17)20-14-21-26-19-8-2-1-7-18(19)22(29(21)27-20)25-9-4-11-28-12-10-24-15-28/h3,5-6,10,12-15,25H,1-2,4,7-9,11H2
InChIKeyHSPDVXCAWSSQMN-UHFFFAOYSA-N
MW406.92 g/mol
LogP4.63
Rot. Bonds6

About 2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine

2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine (PubChem CID 3230162) has the molecular formula C22H23ClN6 and a molecular weight of 406.92 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
PubChem CID3230162
Molecular FormulaC22H23ClN6
Molecular Weight406.92 g/mol
Exact Mass406.17
IUPAC Name2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
SMILESClc1cccc(-c2cc3nc4c(c(NCCCn5ccnc5)n3n2)CCCC4)c1
InChIInChI=1S/C22H23ClN6/c23-17-6-3-5-16(13-17)20-14-21-26-19-8-2-1-7-18(19)22(29(21)27-20)25-9-4-11-28-12-10-24-15-28/h3,5-6,10,12-15,25H,1-2,4,7-9,11H2
InChIKeyHSPDVXCAWSSQMN-UHFFFAOYSA-N
XLogP4.63
TPSA60.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.92
LogP ≤ 54.63
H-Bond Donors ≤ 51
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 2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine?
The IUPAC name of 2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine (CID 3230162) is 2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine?
The canonical SMILES for 2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine is Clc1cccc(-c2cc3nc4c(c(NCCCn5ccnc5)n3n2)CCCC4)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine?
The InChIKey is HSPDVXCAWSSQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6/c23-17-6-3-5-16(13-17)20-14-21-26-19-8-2-1-7-18(19)22(29(21)27-20)25-9-4-11-28-12-10-24-15-28/h3,5-6,10,12-15,25H,1-2,4,7-9,11H2.
What are the key properties of 2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine?
2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine has a molecular weight of 406.92 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine is sourced from PubChem (CID 3230162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).