2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine

C21H19Cl2N5 — CID 69429760

IUPAC2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine
SMILESCCN(CC)c1ncnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc12
InChIInChI=1S/C21H19Cl2N5/c1-3-27(4-2)21-19-18(24-13-25-21)20(14-9-11-15(22)12-10-14)28(26-19)17-8-6-5-7-16(17)23/h5-13H,3-4H2,1-2H3
InChIKeyGPNGDRYLNSISBX-UHFFFAOYSA-N
MW412.32 g/mol
LogP5.64
Rot. Bonds5

About 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine

2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine (PubChem CID 69429760) has the molecular formula C21H19Cl2N5 and a molecular weight of 412.32 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine
PubChem CID69429760
Molecular FormulaC21H19Cl2N5
Molecular Weight412.32 g/mol
Exact Mass411.10
IUPAC Name2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine
SMILESCCN(CC)c1ncnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc12
InChIInChI=1S/C21H19Cl2N5/c1-3-27(4-2)21-19-18(24-13-25-21)20(14-9-11-15(22)12-10-14)28(26-19)17-8-6-5-7-16(17)23/h5-13H,3-4H2,1-2H3
InChIKeyGPNGDRYLNSISBX-UHFFFAOYSA-N
XLogP5.64
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine?
The IUPAC name of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine (CID 69429760) is 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine.
What is the SMILES notation for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine?
The canonical SMILES for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine is CCN(CC)c1ncnc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc12.
What is the InChIKey of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine?
The InChIKey is GPNGDRYLNSISBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5/c1-3-27(4-2)21-19-18(24-13-25-21)20(14-9-11-15(22)12-10-14)28(26-19)17-8-6-5-7-16(17)23/h5-13H,3-4H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine?
2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine has a molecular weight of 412.32 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-(4-chlorophenyl)-N,N-diethylpyrazolo[4,3-d]pyrimidin-7-amine is sourced from PubChem (CID 69429760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).