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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Related Compounds

4-chloro-3-methyl-N-(4-methylphenyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253287
4-chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 135257992
4-chloro-3-methyl-1-(1-piperidin-4-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 122442831
4-chloro-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 11174129
1-(4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 70807283
ethyl 4-chloro-1-cyclopentyl-3-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11301265
1-[4-chloro-3-methyl-1-(pyrazin-2-ylmethyl)pyrazolo[3,4-b]pyridin-5-yl]ethanone
CID 145130868
4-chloro-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 11381079
4-[cyclopropylmethyl(ethyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 115937637
ethyl 4-chloro-3-methyl-1-piperidin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 122442879
1-benzyl-4-chloro-3-methyl-N-(4-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253078
4-chloro-N-(4-chlorophenyl)-3-methyl-1-(4H-pyrazol-3-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 135253194

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).