(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate

C13H10ClN3O3 — CID 135735623

IUPAC(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate
SMILESO=C(CCl)OCc1cc2c3ccccc3[nH]c(=O)n2n1
InChIInChI=1S/C13H10ClN3O3/c14-6-12(18)20-7-8-5-11-9-3-1-2-4-10(9)15-13(19)17(11)16-8/h1-5H,6-7H2,(H,15,19)
InChIKeyAOIRYBUCIBEVFI-UHFFFAOYSA-N
MW291.69 g/mol
LogP1.46
Rot. Bonds3

About (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate

(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate (PubChem CID 135735623) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate.

Molecular Properties

Compound Name(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate
PubChem CID135735623
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate
SMILESO=C(CCl)OCc1cc2c3ccccc3[nH]c(=O)n2n1
InChIInChI=1S/C13H10ClN3O3/c14-6-12(18)20-7-8-5-11-9-3-1-2-4-10(9)15-13(19)17(11)16-8/h1-5H,6-7H2,(H,15,19)
InChIKeyAOIRYBUCIBEVFI-UHFFFAOYSA-N
XLogP1.46
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate?
The IUPAC name of (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate (CID 135735623) is (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate.
What is the SMILES notation for (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate?
The canonical SMILES for (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate is O=C(CCl)OCc1cc2c3ccccc3[nH]c(=O)n2n1.
What is the InChIKey of (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate?
The InChIKey is AOIRYBUCIBEVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c14-6-12(18)20-7-8-5-11-9-3-1-2-4-10(9)15-13(19)17(11)16-8/h1-5H,6-7H2,(H,15,19).
What are the key properties of (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate?
(5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate has a molecular weight of 291.69 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-6H-pyrazolo[1,5-c]quinazolin-2-yl)methyl 2-chloroacetate is sourced from PubChem (CID 135735623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).