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

C21H23ClN4O2 — CID 11494993

IUPACpropan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIInChI=1S/C21H23ClN4O2/c1-13(2)28-21(27)17-10-23-20-16(19(17)25-15-8-9-15)11-24-26(20)12-18(22)14-6-4-3-5-7-14/h3-7,10-11,13,15,18H,8-9,12H2,1-2H3,(H,23,25)
InChIKeyNJHBCELTHBZYPJ-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.55
Rot. Bonds7

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

propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 11494993) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID11494993
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Namepropan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIInChI=1S/C21H23ClN4O2/c1-13(2)28-21(27)17-10-23-20-16(19(17)25-15-8-9-15)11-24-26(20)12-18(22)14-6-4-3-5-7-14/h3-7,10-11,13,15,18H,8-9,12H2,1-2H3,(H,23,25)
InChIKeyNJHBCELTHBZYPJ-UHFFFAOYSA-N
XLogP4.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 11494993) is propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is CC(C)OC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1.
What is the InChIKey of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is NJHBCELTHBZYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-13(2)28-21(27)17-10-23-20-16(19(17)25-15-8-9-15)11-24-26(20)12-18(22)14-6-4-3-5-7-14/h3-7,10-11,13,15,18H,8-9,12H2,1-2H3,(H,23,25).
What are the key properties of propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 398.89 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11494993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).