4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid

C15H16BClN4O2 — CID 145130898

IUPAC4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(CC2CCB(C#N)CC2)c2ncc(C(=O)O)c(Cl)c12
InChIInChI=1S/C15H16BClN4O2/c1-9-12-13(17)11(15(22)23)6-19-14(12)21(20-9)7-10-2-4-16(8-18)5-3-10/h6,10H,2-5,7H2,1H3,(H,22,23)
InChIKeyBVHMLHKRQGRAQV-UHFFFAOYSA-N
MW330.58 g/mol
LogP3.06
Rot. Bonds3

About 4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid

4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid (PubChem CID 145130898) has the molecular formula C15H16BClN4O2 and a molecular weight of 330.58 g/mol. Its IUPAC name is 4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
PubChem CID145130898
Molecular FormulaC15H16BClN4O2
Molecular Weight330.58 g/mol
Exact Mass330.11
IUPAC Name4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
SMILESCc1nn(CC2CCB(C#N)CC2)c2ncc(C(=O)O)c(Cl)c12
InChIInChI=1S/C15H16BClN4O2/c1-9-12-13(17)11(15(22)23)6-19-14(12)21(20-9)7-10-2-4-16(8-18)5-3-10/h6,10H,2-5,7H2,1H3,(H,22,23)
InChIKeyBVHMLHKRQGRAQV-UHFFFAOYSA-N
XLogP3.06
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid (CID 145130898) is 4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid is Cc1nn(CC2CCB(C#N)CC2)c2ncc(C(=O)O)c(Cl)c12.
What is the InChIKey of 4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
The InChIKey is BVHMLHKRQGRAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BClN4O2/c1-9-12-13(17)11(15(22)23)6-19-14(12)21(20-9)7-10-2-4-16(8-18)5-3-10/h6,10H,2-5,7H2,1H3,(H,22,23).
What are the key properties of 4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid?
4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid has a molecular weight of 330.58 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(1-cyanoborinan-4-yl)methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 145130898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).