(2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate

C16H14ClN3O2 — CID 154749028

IUPAC(2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3c(C)nn(C)c3n2)c(Cl)c1
InChIInChI=1S/C16H14ClN3O2/c1-9-4-7-14(12(17)8-9)22-16(21)13-6-5-11-10(2)19-20(3)15(11)18-13/h4-8H,1-3H3
InChIKeyRKUNEAKSKVVGCJ-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.46
Rot. Bonds2

About (2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate

(2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 154749028) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is (2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID154749028
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name(2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCc1ccc(OC(=O)c2ccc3c(C)nn(C)c3n2)c(Cl)c1
InChIInChI=1S/C16H14ClN3O2/c1-9-4-7-14(12(17)8-9)22-16(21)13-6-5-11-10(2)19-20(3)15(11)18-13/h4-8H,1-3H3
InChIKeyRKUNEAKSKVVGCJ-UHFFFAOYSA-N
XLogP3.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
CID 155515697
5-(4-Benzyloxyphenyl)-7-(3-chloro-4-methoxy-phenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957900
7-(3-Chloro-4-methoxy-phenyl)-5-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957907
1-(3-Chlorobenzyl)-4-(difluoromethyl)-6-(2-furyl)-3-methyl-1H-pyrazolo[3,4-B]pyridine
CID 29090013
1-(3-Chlorobenzyl)-6-(2-furyl)-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-B]pyridine
CID 29090970
Methyl 3-chloro-5-[4-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 44822324
Methyl 3-chloro-5-[3-(difluoromethoxy)phenyl]-2-methylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 44822413
2-(4-Chlorophenyl)-7-(3-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 46079483
7-(3-Chlorophenyl)-5-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957582
5-(3-Chlorophenyl)-7-(4-phenoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957622
7-(3-Chloro-4-methoxy-phenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957626
7-(4-Chloro-3-methoxy-phenyl)-5-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 15957636

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of (2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 154749028) is (2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for (2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for (2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate is Cc1ccc(OC(=O)c2ccc3c(C)nn(C)c3n2)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is RKUNEAKSKVVGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-9-4-7-14(12(17)8-9)22-16(21)13-6-5-11-10(2)19-20(3)15(11)18-13/h4-8H,1-3H3.
What are the key properties of (2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate?
(2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 315.76 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methylphenyl) 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 154749028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).