9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine

C17H16N8O2 — CID 156901364

IUPAC9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine
SMILESCCc1cc(Cn2cnc3c(-n4cccn4)nc(N)nc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N8O2/c1-2-12-8-11(4-5-13(12)25(26)27)9-23-10-19-14-15(23)21-17(18)22-16(14)24-7-3-6-20-24/h3-8,10H,2,9H2,1H3,(H2,18,21,22)
InChIKeyZMVOEMHSGQPIJS-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.11
Rot. Bonds5

About 9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine

9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine (PubChem CID 156901364) has the molecular formula C17H16N8O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine.

Molecular Properties

Compound Name9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine
PubChem CID156901364
Molecular FormulaC17H16N8O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine
SMILESCCc1cc(Cn2cnc3c(-n4cccn4)nc(N)nc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N8O2/c1-2-12-8-11(4-5-13(12)25(26)27)9-23-10-19-14-15(23)21-17(18)22-16(14)24-7-3-6-20-24/h3-8,10H,2,9H2,1H3,(H2,18,21,22)
InChIKeyZMVOEMHSGQPIJS-UHFFFAOYSA-N
XLogP2.11
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine?
The IUPAC name of 9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine (CID 156901364) is 9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine.
What is the SMILES notation for 9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine?
The canonical SMILES for 9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine is CCc1cc(Cn2cnc3c(-n4cccn4)nc(N)nc32)ccc1[N+](=O)[O-].
What is the InChIKey of 9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine?
The InChIKey is ZMVOEMHSGQPIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2/c1-2-12-8-11(4-5-13(12)25(26)27)9-23-10-19-14-15(23)21-17(18)22-16(14)24-7-3-6-20-24/h3-8,10H,2,9H2,1H3,(H2,18,21,22).
What are the key properties of 9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine?
9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine has a molecular weight of 364.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-ethyl-4-nitrophenyl)methyl]-6-pyrazol-1-ylpurin-2-amine is sourced from PubChem (CID 156901364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).