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

C20H21ClN4O2 — CID 10022943

IUPACethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIInChI=1S/C20H21ClN4O2/c1-2-27-20(26)16-10-22-19-15(18(16)24-14-8-9-14)11-23-25(19)12-17(21)13-6-4-3-5-7-13/h3-7,10-11,14,17H,2,8-9,12H2,1H3,(H,22,24)
InChIKeyDQSKSPGAGGAIOZ-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.16
Rot. Bonds7

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

ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 10022943) has the molecular formula C20H21ClN4O2 and a molecular weight of 384.87 g/mol. Its IUPAC name is ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID10022943
Molecular FormulaC20H21ClN4O2
Molecular Weight384.87 g/mol
Exact Mass384.14
IUPAC Nameethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1
InChIInChI=1S/C20H21ClN4O2/c1-2-27-20(26)16-10-22-19-15(18(16)24-14-8-9-14)11-23-25(19)12-17(21)13-6-4-3-5-7-13/h3-7,10-11,14,17H,2,8-9,12H2,1H3,(H,22,24)
InChIKeyDQSKSPGAGGAIOZ-UHFFFAOYSA-N
XLogP4.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate (CID 10022943) is ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1NC1CC1.
What is the InChIKey of ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is DQSKSPGAGGAIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2/c1-2-27-20(26)16-10-22-19-15(18(16)24-14-8-9-14)11-23-25(19)12-17(21)13-6-4-3-5-7-13/h3-7,10-11,14,17H,2,8-9,12H2,1H3,(H,22,24).
What are the key properties of ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 384.87 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloro-2-phenylethyl)-4-(cyclopropylamino)pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 10022943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).