(2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

C22H24ClN3O5 — CID 91119011

IUPAC(2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCCC1=C(C(=O)OC(=O)COC(C)=O)C(c2ccccc2Cl)c2cn[nH]c2N1CC
InChIInChI=1S/C22H24ClN3O5/c1-4-8-17-20(22(29)31-18(28)12-30-13(3)27)19(14-9-6-7-10-16(14)23)15-11-24-25-21(15)26(17)5-2/h6-7,9-11,19H,4-5,8,12H2,1-3H3,(H,24,25)
InChIKeyFJPINMZAXJPFFC-UHFFFAOYSA-N
MW445.90 g/mol
LogP3.72
Rot. Bonds7

About (2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate

(2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 91119011) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is (2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name(2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID91119011
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name(2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCCC1=C(C(=O)OC(=O)COC(C)=O)C(c2ccccc2Cl)c2cn[nH]c2N1CC
InChIInChI=1S/C22H24ClN3O5/c1-4-8-17-20(22(29)31-18(28)12-30-13(3)27)19(14-9-6-7-10-16(14)23)15-11-24-25-21(15)26(17)5-2/h6-7,9-11,19H,4-5,8,12H2,1-3H3,(H,24,25)
InChIKeyFJPINMZAXJPFFC-UHFFFAOYSA-N
XLogP3.72
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of (2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate (CID 91119011) is (2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for (2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for (2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is CCCC1=C(C(=O)OC(=O)COC(C)=O)C(c2ccccc2Cl)c2cn[nH]c2N1CC.
What is the InChIKey of (2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is FJPINMZAXJPFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-4-8-17-20(22(29)31-18(28)12-30-13(3)27)19(14-9-6-7-10-16(14)23)15-11-24-25-21(15)26(17)5-2/h6-7,9-11,19H,4-5,8,12H2,1-3H3,(H,24,25).
What are the key properties of (2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate?
(2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 445.90 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxyacetyl) 4-(2-chlorophenyl)-7-ethyl-6-propyl-1,4-dihydropyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 91119011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).