N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C17H11ClN6O2 — CID 5327843

IUPACN-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C17H11ClN6O2/c18-11-4-2-5-12(8-11)21-16-14-15(22-23-17(14)20-9-19-16)10-3-1-6-13(7-10)24(25)26/h1-9H,(H2,19,20,21,22,23)
InChIKeyBJCWVHPCCLIDDY-UHFFFAOYSA-N
MW366.77 g/mol
LogP4.33
Rot. Bonds4

About N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 5327843) has the molecular formula C17H11ClN6O2 and a molecular weight of 366.77 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID5327843
Molecular FormulaC17H11ClN6O2
Molecular Weight366.77 g/mol
Exact Mass366.06
IUPAC NameN-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1
InChIInChI=1S/C17H11ClN6O2/c18-11-4-2-5-12(8-11)21-16-14-15(22-23-17(14)20-9-19-16)10-3-1-6-13(7-10)24(25)26/h1-9H,(H2,19,20,21,22,23)
InChIKeyBJCWVHPCCLIDDY-UHFFFAOYSA-N
XLogP4.33
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 5327843) is N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is O=[N+]([O-])c1cccc(-c2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)c1.
What is the InChIKey of N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BJCWVHPCCLIDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN6O2/c18-11-4-2-5-12(8-11)21-16-14-15(22-23-17(14)20-9-19-16)10-3-1-6-13(7-10)24(25)26/h1-9H,(H2,19,20,21,22,23).
What are the key properties of N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 366.77 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-(3-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 5327843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).