(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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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).