[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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Related Compounds

N-(2-phenoxyethyl)-2-phenylpyrazolo[1,5-a]pyrimidin-5-amine
CID 46942652
3-[1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridine
CID 92423623
3-[1-[(3-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-2H-pyrazolo[3,4-b]pyridine
CID 92423629
N-(4-ethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 711550
N-[(5-ethoxy-3-pyridinyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-5-amine
CID 132397232
6-(2,4-difluorophenoxy)-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidine
CID 16049109
1-(3-fluoro-4-(3-methyl-1H-pyrazolo[3,4-b]pyridin-4-yloxy)phenyl)-3-(pyridin-2-yl)urea
CID 24876761
3-(3-fluoro-4-(pyridin-2-ylmethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 59361784
5-[(3,5-difluorophenyl)methoxy]-2H-pyrazolo[3,4-b]pyridin-3-amine
CID 68277205
3-fluoro-4-(3-iodo-1H-pyrazolo[3,4-b]pyridin-4-yloxy)aniline
CID 68509784
2-fluoro-4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]aniline
CID 68514676
2-(4-(4-amino-2-fluorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl)ethanol
CID 68516164

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).