3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one

C7H5N5O — CID 153432641

IUPAC3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
SMILES[C-]#[N+]c1[nH]nc2c(=O)n(C)cnc12
InChIInChI=1S/C7H5N5O/c1-8-6-4-5(10-11-6)7(13)12(2)3-9-4/h3H,2H3,(H,10,11)
InChIKeyCREDPOWNYVAHNM-UHFFFAOYSA-N
MW175.15 g/mol
LogP0.21
Rot. Bonds

About 3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one

3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 153432641) has the molecular formula C7H5N5O and a molecular weight of 175.15 g/mol. Its IUPAC name is 3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
PubChem CID153432641
Molecular FormulaC7H5N5O
Molecular Weight175.15 g/mol
Exact Mass175.05
IUPAC Name3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
SMILES[C-]#[N+]c1[nH]nc2c(=O)n(C)cnc12
InChIInChI=1S/C7H5N5O/c1-8-6-4-5(10-11-6)7(13)12(2)3-9-4/h3H,2H3,(H,10,11)
InChIKeyCREDPOWNYVAHNM-UHFFFAOYSA-N
XLogP0.21
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one (CID 153432641) is 3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one is [C-]#[N+]c1[nH]nc2c(=O)n(C)cnc12.
What is the InChIKey of 3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is CREDPOWNYVAHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O/c1-8-6-4-5(10-11-6)7(13)12(2)3-9-4/h3H,2H3,(H,10,11).
What are the key properties of 3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one?
3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 175.15 g/mol, XLogP of 0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-6-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 153432641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).