(2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C17H13ClN4O2 — CID 18132685

IUPAC(2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)Oc3ccc(C#N)cc3Cl)cnc21
InChIInChI=1S/C17H13ClN4O2/c1-10(2)22-16-12(9-21-22)6-13(8-20-16)17(23)24-15-4-3-11(7-19)5-14(15)18/h3-6,8-10H,1-2H3
InChIKeyFBBKGZLNFKWQGD-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.76
Rot. Bonds3

About (2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

(2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 18132685) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is (2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID18132685
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name(2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)Oc3ccc(C#N)cc3Cl)cnc21
InChIInChI=1S/C17H13ClN4O2/c1-10(2)22-16-12(9-21-22)6-13(8-20-16)17(23)24-15-4-3-11(7-19)5-14(15)18/h3-6,8-10H,1-2H3
InChIKeyFBBKGZLNFKWQGD-UHFFFAOYSA-N
XLogP3.76
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyanophenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 42160130
(3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 16581609
(2-oxochromen-7-yl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 16581588
(4-cyano-2-methoxyphenyl) 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 30441694
N-(4-bromo-2-chlorophenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24586062
(4-cyano-2-methoxyphenyl) 6-chloropyridine-3-carboxylate
CID 26892085
N-(2-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24583509
N-(5-methylhexan-2-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 16581530
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55490555
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 18158193
N'-(4-fluorobenzoyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbohydrazide
CID 46523701
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 18158188

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of (2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 18132685) is (2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for (2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for (2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CC(C)n1ncc2cc(C(=O)Oc3ccc(C#N)cc3Cl)cnc21.
What is the InChIKey of (2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is FBBKGZLNFKWQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c1-10(2)22-16-12(9-21-22)6-13(8-20-16)17(23)24-15-4-3-11(7-19)5-14(15)18/h3-6,8-10H,1-2H3.
What are the key properties of (2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
(2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 340.77 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyanophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 18132685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).