N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide

C18H20N6O6 — CID 18586657

IUPACN-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nn2cnc3c(cnn3C(C)(C)C)c2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N6O6/c1-18(2,3)23-15-11(8-20-23)17(26)22(9-19-15)21-16(25)10-6-13(29-4)14(30-5)7-12(10)24(27)28/h6-9H,1-5H3,(H,21,25)
InChIKeyAHVPYQIMSUGNMD-UHFFFAOYSA-N
MW416.39 g/mol
LogP1.66
Rot. Bonds5

About N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide

N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 18586657) has the molecular formula C18H20N6O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide
PubChem CID18586657
Molecular FormulaC18H20N6O6
Molecular Weight416.39 g/mol
Exact Mass416.14
IUPAC NameN-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nn2cnc3c(cnn3C(C)(C)C)c2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H20N6O6/c1-18(2,3)23-15-11(8-20-23)17(26)22(9-19-15)21-16(25)10-6-13(29-4)14(30-5)7-12(10)24(27)28/h6-9H,1-5H3,(H,21,25)
InChIKeyAHVPYQIMSUGNMD-UHFFFAOYSA-N
XLogP1.66
TPSA143.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide (CID 18586657) is N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nn2cnc3c(cnn3C(C)(C)C)c2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is AHVPYQIMSUGNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O6/c1-18(2,3)23-15-11(8-20-23)17(26)22(9-19-15)21-16(25)10-6-13(29-4)14(30-5)7-12(10)24(27)28/h6-9H,1-5H3,(H,21,25).
What are the key properties of N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide?
N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 416.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 18586657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).