5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide

C21H16Cl2N6O4 — CID 42391179

IUPAC5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16Cl2N6O4/c22-14-3-1-2-13(8-14)11-27-12-25-19-17(21(27)31)10-26-28(19)7-6-24-20(30)16-9-15(23)4-5-18(16)29(32)33/h1-5,8-10,12H,6-7,11H2,(H,24,30)
InChIKeyMQCYFGJMMFZCFY-UHFFFAOYSA-N
MW487.30 g/mol
LogP3.29
Rot. Bonds7

About 5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide

5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide (PubChem CID 42391179) has the molecular formula C21H16Cl2N6O4 and a molecular weight of 487.30 g/mol. Its IUPAC name is 5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
PubChem CID42391179
Molecular FormulaC21H16Cl2N6O4
Molecular Weight487.30 g/mol
Exact Mass486.06
IUPAC Name5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide
SMILESO=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16Cl2N6O4/c22-14-3-1-2-13(8-14)11-27-12-25-19-17(21(27)31)10-26-28(19)7-6-24-20(30)16-9-15(23)4-5-18(16)29(32)33/h1-5,8-10,12H,6-7,11H2,(H,24,30)
InChIKeyMQCYFGJMMFZCFY-UHFFFAOYSA-N
XLogP3.29
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide (CID 42391179) is 5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide is O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide?
The InChIKey is MQCYFGJMMFZCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O4/c22-14-3-1-2-13(8-14)11-27-12-25-19-17(21(27)31)10-26-28(19)7-6-24-20(30)16-9-15(23)4-5-18(16)29(32)33/h1-5,8-10,12H,6-7,11H2,(H,24,30).
What are the key properties of 5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide?
5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide has a molecular weight of 487.30 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[5-[(3-chlorophenyl)methyl]-4-oxopyrazolo[5,4-d]pyrimidin-1-yl]ethyl]-2-nitrobenzamide is sourced from PubChem (CID 42391179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).