tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate

C23H26ClN5O3 — CID 91426137

IUPACtert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)N=C(CN1CCOCC1)C(C#N)C2c1ccccc1Cl
InChIInChI=1S/C23H26ClN5O3/c1-23(2,3)32-22(30)29-13-17-20(15-6-4-5-7-18(15)24)16(12-25)19(26-21(17)27-29)14-28-8-10-31-11-9-28/h4-7,13,16,20H,8-11,14H2,1-3H3
InChIKeyAGLZZBLDHUPPCS-UHFFFAOYSA-N
MW455.95 g/mol
LogP4.01
Rot. Bonds3

About tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate

tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate (PubChem CID 91426137) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate
PubChem CID91426137
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Nametert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)n1cc2c(n1)N=C(CN1CCOCC1)C(C#N)C2c1ccccc1Cl
InChIInChI=1S/C23H26ClN5O3/c1-23(2,3)32-22(30)29-13-17-20(15-6-4-5-7-18(15)24)16(12-25)19(26-21(17)27-29)14-28-8-10-31-11-9-28/h4-7,13,16,20H,8-11,14H2,1-3H3
InChIKeyAGLZZBLDHUPPCS-UHFFFAOYSA-N
XLogP4.01
TPSA92.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate (CID 91426137) is tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate is CC(C)(C)OC(=O)n1cc2c(n1)N=C(CN1CCOCC1)C(C#N)C2c1ccccc1Cl.
What is the InChIKey of tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate?
The InChIKey is AGLZZBLDHUPPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-23(2,3)32-22(30)29-13-17-20(15-6-4-5-7-18(15)24)16(12-25)19(26-21(17)27-29)14-28-8-10-31-11-9-28/h4-7,13,16,20H,8-11,14H2,1-3H3.
What are the key properties of tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate?
tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate has a molecular weight of 455.95 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chlorophenyl)-5-cyano-6-(morpholin-4-ylmethyl)-4,5-dihydropyrazolo[3,4-b]pyridine-2-carboxylate is sourced from PubChem (CID 91426137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).