1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one

C10H10ClN3O2 — CID 4962266

IUPAC1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1cc(C)c2c(=O)[nH]n(C(=O)CCl)c2n1
InChIInChI=1S/C10H10ClN3O2/c1-5-3-6(2)12-9-8(5)10(16)13-14(9)7(15)4-11/h3H,4H2,1-2H3,(H,13,16)
InChIKeyCXZCOJJJQGZASR-UHFFFAOYSA-N
MW239.66 g/mol
LogP1.22
Rot. Bonds1

About 1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one

1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 4962266) has the molecular formula C10H10ClN3O2 and a molecular weight of 239.66 g/mol. Its IUPAC name is 1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID4962266
Molecular FormulaC10H10ClN3O2
Molecular Weight239.66 g/mol
Exact Mass239.05
IUPAC Name1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1cc(C)c2c(=O)[nH]n(C(=O)CCl)c2n1
InChIInChI=1S/C10H10ClN3O2/c1-5-3-6(2)12-9-8(5)10(16)13-14(9)7(15)4-11/h3H,4H2,1-2H3,(H,13,16)
InChIKeyCXZCOJJJQGZASR-UHFFFAOYSA-N
XLogP1.22
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.66
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one (CID 4962266) is 1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one is Cc1cc(C)c2c(=O)[nH]n(C(=O)CCl)c2n1.
What is the InChIKey of 1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is CXZCOJJJQGZASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O2/c1-5-3-6(2)12-9-8(5)10(16)13-14(9)7(15)4-11/h3H,4H2,1-2H3,(H,13,16).
What are the key properties of 1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 239.66 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroacetyl)-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 4962266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).