3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium

C21H29ClN5+ — CID 7440565

IUPAC3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNc1c(C)c(C)nc2cc(-c3cccc(Cl)c3)nn12
InChIInChI=1S/C21H28ClN5/c1-5-26(6-2)12-8-11-23-21-15(3)16(4)24-20-14-19(25-27(20)21)17-9-7-10-18(22)13-17/h7,9-10,13-14,23H,5-6,8,11-12H2,1-4H3/p+1
InChIKeyXDIPMAYVGYSDBC-UHFFFAOYSA-O
MW386.95 g/mol
LogP3.39
Rot. Bonds8

About 3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium

3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium (PubChem CID 7440565) has the molecular formula C21H29ClN5+ and a molecular weight of 386.95 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium
PubChem CID7440565
Molecular FormulaC21H29ClN5+
Molecular Weight386.95 g/mol
Exact Mass386.21
IUPAC Name3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCNc1c(C)c(C)nc2cc(-c3cccc(Cl)c3)nn12
InChIInChI=1S/C21H28ClN5/c1-5-26(6-2)12-8-11-23-21-15(3)16(4)24-20-14-19(25-27(20)21)17-9-7-10-18(22)13-17/h7,9-10,13-14,23H,5-6,8,11-12H2,1-4H3/p+1
InChIKeyXDIPMAYVGYSDBC-UHFFFAOYSA-O
XLogP3.39
TPSA46.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[3-[[2-(4-methoxyphenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]azanium
CID 7440560
diethyl-[3-[(6-ethyl-5-methyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]propyl]azanium
CID 7441022
7-chloro-2-(3-chlorophenyl)-5-propylpyrazolo[1,5-a]pyrimidine
CID 82269954
N'-[2-(3,5-dimethoxyphenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]ethane-1,2-diamine
CID 3422642
2,5-bis(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16641334
2-(3-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-amine
CID 3230162
[2-(3-chlorophenyl)-5-propylpyrazolo[1,5-a]pyrimidin-7-yl]hydrazine
CID 82270367
2-(4-fluorophenyl)-5,6-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 1434715
[3-[[2-(3,4-dimethoxyphenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]-2,2-dimethylpropyl]-dimethylazanium
CID 7440570
N',N'-dimethyl-N-(2,5,6-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)ethane-1,2-diamine
CID 118870771
N'-(2-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)ethane-1,2-diamine
CID 82270688
1-tert-butyl-3-(3-chlorophenyl)pyrazol-5-amine
CID 43381448

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium?
The IUPAC name of 3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium (CID 7440565) is 3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium?
The canonical SMILES for 3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium is CC[NH+](CC)CCCNc1c(C)c(C)nc2cc(-c3cccc(Cl)c3)nn12.
What is the InChIKey of 3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium?
The InChIKey is XDIPMAYVGYSDBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H28ClN5/c1-5-26(6-2)12-8-11-23-21-15(3)16(4)24-20-14-19(25-27(20)21)17-9-7-10-18(22)13-17/h7,9-10,13-14,23H,5-6,8,11-12H2,1-4H3/p+1.
What are the key properties of 3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium?
3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium has a molecular weight of 386.95 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl-diethylazanium is sourced from PubChem (CID 7440565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).