6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C11H12ClN5O — CID 166397674

IUPAC6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCn1ncc2c(=O)[nH]c(NC/C=C/Cl)nc21
InChIInChI=1S/C11H12ClN5O/c1-2-6-17-9-8(7-14-17)10(18)16-11(15-9)13-5-3-4-12/h2-4,7H,1,5-6H2,(H2,13,15,16,18)/b4-3+
InChIKeyOAAZXQFWOSFCFZ-ONEGZZNKSA-N
MW265.70 g/mol
LogP1.47
Rot. Bonds5

About 6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 166397674) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID166397674
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCn1ncc2c(=O)[nH]c(NC/C=C/Cl)nc21
InChIInChI=1S/C11H12ClN5O/c1-2-6-17-9-8(7-14-17)10(18)16-11(15-9)13-5-3-4-12/h2-4,7H,1,5-6H2,(H2,13,15,16,18)/b4-3+
InChIKeyOAAZXQFWOSFCFZ-ONEGZZNKSA-N
XLogP1.47
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-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 6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 166397674) is 6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is C=CCn1ncc2c(=O)[nH]c(NC/C=C/Cl)nc21.
What is the InChIKey of 6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is OAAZXQFWOSFCFZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12ClN5O/c1-2-6-17-9-8(7-14-17)10(18)16-11(15-9)13-5-3-4-12/h2-4,7H,1,5-6H2,(H2,13,15,16,18)/b4-3+.
What are the key properties of 6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 265.70 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-3-chloroprop-2-enyl]amino]-1-prop-2-enyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 166397674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).