4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one

C11H14ClN3O — CID 135562164

IUPAC4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(C(C)C)c2[nH]c(=O)cc(CCl)c12
InChIInChI=1S/C11H14ClN3O/c1-6(2)15-11-10(7(3)14-15)8(5-12)4-9(16)13-11/h4,6H,5H2,1-3H3,(H,13,16)
InChIKeyHEJGBRYCDYXQSB-UHFFFAOYSA-N
MW239.71 g/mol
LogP2.35
Rot. Bonds2

About 4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one

4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135562164) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135562164
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(C(C)C)c2[nH]c(=O)cc(CCl)c12
InChIInChI=1S/C11H14ClN3O/c1-6(2)15-11-10(7(3)14-15)8(5-12)4-9(16)13-11/h4,6H,5H2,1-3H3,(H,13,16)
InChIKeyHEJGBRYCDYXQSB-UHFFFAOYSA-N
XLogP2.35
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135562164) is 4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(C(C)C)c2[nH]c(=O)cc(CCl)c12.
What is the InChIKey of 4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is HEJGBRYCDYXQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-6(2)15-11-10(7(3)14-15)8(5-12)4-9(16)13-11/h4,6H,5H2,1-3H3,(H,13,16).
What are the key properties of 4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one?
4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 239.71 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-methyl-1-propan-2-yl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135562164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).