[4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate

C14H10ClN3O3 — CID 102038734

IUPAC[4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate
SMILESO=C(Cl)Oc1ccc(OCc2[nH]nc3ncccc23)cc1
InChIInChI=1S/C14H10ClN3O3/c15-14(19)21-10-5-3-9(4-6-10)20-8-12-11-2-1-7-16-13(11)18-17-12/h1-7H,8H2,(H,16,17,18)
InChIKeyNCFGBHKUHRBYAG-UHFFFAOYSA-N
MW303.71 g/mol
LogP3.27
Rot. Bonds4

About [4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate

[4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate (PubChem CID 102038734) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.71 g/mol. Its IUPAC name is [4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate.

Molecular Properties

Compound Name[4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate
PubChem CID102038734
Molecular FormulaC14H10ClN3O3
Molecular Weight303.71 g/mol
Exact Mass303.04
IUPAC Name[4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate
SMILESO=C(Cl)Oc1ccc(OCc2[nH]nc3ncccc23)cc1
InChIInChI=1S/C14H10ClN3O3/c15-14(19)21-10-5-3-9(4-6-10)20-8-12-11-2-1-7-16-13(11)18-17-12/h1-7H,8H2,(H,16,17,18)
InChIKeyNCFGBHKUHRBYAG-UHFFFAOYSA-N
XLogP3.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.71
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate?
The IUPAC name of [4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate (CID 102038734) is [4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate.
What is the SMILES notation for [4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate?
The canonical SMILES for [4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate is O=C(Cl)Oc1ccc(OCc2[nH]nc3ncccc23)cc1.
What is the InChIKey of [4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate?
The InChIKey is NCFGBHKUHRBYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c15-14(19)21-10-5-3-9(4-6-10)20-8-12-11-2-1-7-16-13(11)18-17-12/h1-7H,8H2,(H,16,17,18).
What are the key properties of [4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate?
[4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate has a molecular weight of 303.71 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenyl] carbonochloridate is sourced from PubChem (CID 102038734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).