4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride

C14H8Cl3N3O — CID 11163623

IUPAC4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride
SMILESCc1nn(-c2cccc(Cl)c2)c2ncc(C(=O)Cl)c(Cl)c12
InChIInChI=1S/C14H8Cl3N3O/c1-7-11-12(16)10(13(17)21)6-18-14(11)20(19-7)9-4-2-3-8(15)5-9/h2-6H,1H3
InChIKeyONBIWDUEFNCUOU-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.41
Rot. Bonds2

About 4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride

4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride (PubChem CID 11163623) has the molecular formula C14H8Cl3N3O and a molecular weight of 340.60 g/mol. Its IUPAC name is 4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride.

Molecular Properties

Compound Name4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride
PubChem CID11163623
Molecular FormulaC14H8Cl3N3O
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride
SMILESCc1nn(-c2cccc(Cl)c2)c2ncc(C(=O)Cl)c(Cl)c12
InChIInChI=1S/C14H8Cl3N3O/c1-7-11-12(16)10(13(17)21)6-18-14(11)20(19-7)9-4-2-3-8(15)5-9/h2-6H,1H3
InChIKeyONBIWDUEFNCUOU-UHFFFAOYSA-N
XLogP4.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-methyl-1-(3-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 11381079
2-[[4-chloro-1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]ethyl-diethylazanium
CID 7627054
4-chloro-N-[2-(diethylamino)ethyl]-1-(3-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7627055
4-chloro-N,1-bis(4-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 122458784
4-chloro-N-(3-chloro-4-methylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626738
4-chloro-3-methyl-1-phenyl-N-(1-phenylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 43996622
4-chloro-3-methyl-N-(2-methylpropyl)-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626606
N-[(2R)-butan-2-yl]-4-chloro-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626608
4-chloro-3-methyl-1-(2-methylphenyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 11174129
4-chloro-N-(2-methoxyphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7423439
4-chloro-N-(4-ethylphenyl)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 7423455
4-chloro-3-methyl-1-phenyl-N-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 7626683

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride?
The IUPAC name of 4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride (CID 11163623) is 4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride.
What is the SMILES notation for 4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride?
The canonical SMILES for 4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride is Cc1nn(-c2cccc(Cl)c2)c2ncc(C(=O)Cl)c(Cl)c12.
What is the InChIKey of 4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride?
The InChIKey is ONBIWDUEFNCUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl3N3O/c1-7-11-12(16)10(13(17)21)6-18-14(11)20(19-7)9-4-2-3-8(15)5-9/h2-6H,1H3.
What are the key properties of 4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride?
4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride has a molecular weight of 340.60 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-b]pyridine-5-carbonyl chloride is sourced from PubChem (CID 11163623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).