6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

HCID 2525992CAS 851288-57-8

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21
InChIKey: YZDILIKIHKVAHO-UHFFFAOYSA-N
Molecular formula: C13H15N3O2
Average molar mass: 245.28 g/mol
Monoisotopic mass: 245.11642672

Names & identifiers

Preferred name: 6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
IUPAC: 6-cyclopropyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
English name: 6-CYCLOPROPYL-1-ISOPROPYL-1H-PYRAZOLO[3,4-B]PYRIDINE-4-CARBOXYLIC ACID
Molecular formula: C13H15N3O2
Molecular weight: 245.28

Names & synonyms

6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo(3,4-b)pyridine-4-carboxylic acidRefChem:542042860-524-8851288-57-86-Cyclopropyl-1-isopropyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acidMFCD063782356-cyclopropyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylic acidSCHEMBL309746MLS000761138HMS1728C09HMS2752L18

Show more names

AKOS BBS-00002869ASINEX-REAG BAS 125433806-cyclopropyl-1-isopropyl-pyrazolo[3,4-b]pyridine-4-carboxylic acid1H-Pyrazolo[3,4-b]pyridine-4-carboxylic acid, 6-cyclopropyl-1-(1-methylethyl)-

BJB28857STK352047AS-399496-cyclopropyl-1-isopropylpyrazolo[3,4-b]pyridine-4-carboxylic acidZ566435546-cyclopropyl-1-(methylethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acidFT-0750257A937673

Database identifiers

CAS: 851288-57-8
PubChem CID: 2525992
DTXSID: DTXSID401331171
ChEMBL: CHEMBL1496114
EC Number: 860-524-8

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 68 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 343

Experimental & physicochemical properties

Solubility24.8 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 145 °C · 145 °C
Boiling point: 412.8 · 412.8±45.0 °C(Predicted)
Density: 1.44 · 1.44±0.1 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 1.1 · 1.10±0.30(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H302-H319-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Hazard Codes: Xi
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H315-H302-H319-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362