propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C22H25ClN4O3 — CID 11618812

IUPACpropan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
InChIInChI=1S/C22H25ClN4O3/c1-15(2)30-22(28)18-12-24-21-17(20(18)26-8-10-29-11-9-26)13-25-27(21)14-19(23)16-6-4-3-5-7-16/h3-7,12-13,15,19H,8-11,14H2,1-2H3
InChIKeyKNKIEBBPCJIPRM-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.81
Rot. Bonds6

About propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate

propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11618812) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11618812
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Namepropan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1
InChIInChI=1S/C22H25ClN4O3/c1-15(2)30-22(28)18-12-24-21-17(20(18)26-8-10-29-11-9-26)13-25-27(21)14-19(23)16-6-4-3-5-7-16/h3-7,12-13,15,19H,8-11,14H2,1-2H3
InChIKeyKNKIEBBPCJIPRM-UHFFFAOYSA-N
XLogP3.81
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 11618812) is propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCOCC1.
What is the InChIKey of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is KNKIEBBPCJIPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-15(2)30-22(28)18-12-24-21-17(20(18)26-8-10-29-11-9-26)13-25-27(21)14-19(23)16-6-4-3-5-7-16/h3-7,12-13,15,19H,8-11,14H2,1-2H3.
What are the key properties of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 428.92 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(2-chloro-2-phenylethyl)-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11618812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).