1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate

C13H14ClN4O2- — CID 131749530

IUPAC1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate
SMILESCC(C)n1nc(N2CC(C(=O)[O-])C2)c2cnc(Cl)cc21
InChIInChI=1S/C13H15ClN4O2/c1-7(2)18-10-3-11(14)15-4-9(10)12(16-18)17-5-8(6-17)13(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)/p-1
InChIKeyXPFYWNQUCCYFFG-UHFFFAOYSA-M
MW293.73 g/mol
LogP0.85
Rot. Bonds3

About 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate

1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate (PubChem CID 131749530) has the molecular formula C13H14ClN4O2- and a molecular weight of 293.73 g/mol. Its IUPAC name is 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate.

Molecular Properties

Compound Name1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate
PubChem CID131749530
Molecular FormulaC13H14ClN4O2-
Molecular Weight293.73 g/mol
Exact Mass293.08
IUPAC Name1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate
SMILESCC(C)n1nc(N2CC(C(=O)[O-])C2)c2cnc(Cl)cc21
InChIInChI=1S/C13H15ClN4O2/c1-7(2)18-10-3-11(14)15-4-9(10)12(16-18)17-5-8(6-17)13(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)/p-1
InChIKeyXPFYWNQUCCYFFG-UHFFFAOYSA-M
XLogP0.85
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate?
The IUPAC name of 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate (CID 131749530) is 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate.
What is the SMILES notation for 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate?
The canonical SMILES for 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate is CC(C)n1nc(N2CC(C(=O)[O-])C2)c2cnc(Cl)cc21.
What is the InChIKey of 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate?
The InChIKey is XPFYWNQUCCYFFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15ClN4O2/c1-7(2)18-10-3-11(14)15-4-9(10)12(16-18)17-5-8(6-17)13(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate?
1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate has a molecular weight of 293.73 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate is sourced from PubChem (CID 131749530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).