1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone

C8H5ClN4O3 — CID 138108793

IUPAC1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone
SMILESCC(=O)n1nc([N+](=O)[O-])c2cc(Cl)ncc21
InChIInChI=1S/C8H5ClN4O3/c1-4(14)12-6-3-10-7(9)2-5(6)8(11-12)13(15)16/h2-3H,1H3
InChIKeyKFOLUUWOMUVYAR-UHFFFAOYSA-N
MW240.61 g/mol
LogP1.65
Rot. Bonds1

About 1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone

1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone (PubChem CID 138108793) has the molecular formula C8H5ClN4O3 and a molecular weight of 240.61 g/mol. Its IUPAC name is 1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone
PubChem CID138108793
Molecular FormulaC8H5ClN4O3
Molecular Weight240.61 g/mol
Exact Mass240.01
IUPAC Name1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone
SMILESCC(=O)n1nc([N+](=O)[O-])c2cc(Cl)ncc21
InChIInChI=1S/C8H5ClN4O3/c1-4(14)12-6-3-10-7(9)2-5(6)8(11-12)13(15)16/h2-3H,1H3
InChIKeyKFOLUUWOMUVYAR-UHFFFAOYSA-N
XLogP1.65
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.61
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone?
The IUPAC name of 1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone (CID 138108793) is 1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone.
What is the SMILES notation for 1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone?
The canonical SMILES for 1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone is CC(=O)n1nc([N+](=O)[O-])c2cc(Cl)ncc21.
What is the InChIKey of 1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone?
The InChIKey is KFOLUUWOMUVYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O3/c1-4(14)12-6-3-10-7(9)2-5(6)8(11-12)13(15)16/h2-3H,1H3.
What are the key properties of 1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone?
1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone has a molecular weight of 240.61 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone is sourced from PubChem (CID 138108793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).