2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one

C8H12N4O+2 — CID 10236045

IUPAC2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one
SMILESCn1c[n+](C)c2[nH][n+](C)cc2c1=O
InChIInChI=1S/C8H11N4O/c1-10-5-11(2)8(13)6-4-12(3)9-7(6)10/h4-5H,1-3H3/q+1/p+1
InChIKeyZYVXBRRASDLZJD-UHFFFAOYSA-O
MW180.21 g/mol
LogP-1.48
Rot. Bonds

About 2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one

2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one (PubChem CID 10236045) has the molecular formula C8H12N4O+2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one.

Molecular Properties

Compound Name2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one
PubChem CID10236045
Molecular FormulaC8H12N4O+2
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one
SMILESCn1c[n+](C)c2[nH][n+](C)cc2c1=O
InChIInChI=1S/C8H11N4O/c1-10-5-11(2)8(13)6-4-12(3)9-7(6)10/h4-5H,1-3H3/q+1/p+1
InChIKeyZYVXBRRASDLZJD-UHFFFAOYSA-O
XLogP-1.48
TPSA45.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-1.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one?
The IUPAC name of 2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one (CID 10236045) is 2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one.
What is the SMILES notation for 2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one?
The canonical SMILES for 2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one is Cn1c[n+](C)c2[nH][n+](C)cc2c1=O.
What is the InChIKey of 2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one?
The InChIKey is ZYVXBRRASDLZJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11N4O/c1-10-5-11(2)8(13)6-4-12(3)9-7(6)10/h4-5H,1-3H3/q+1/p+1.
What are the key properties of 2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one?
2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one has a molecular weight of 180.21 g/mol, XLogP of -1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyl-1H-pyrazolo[5,4-d]pyrimidine-2,7-diium-4-one is sourced from PubChem (CID 10236045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).