methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate

C23H26ClN5O3 — CID 46553401

IUPACmethyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(C(=O)c2cnc3c(cnn3C(C)C)c2)CC1
InChIInChI=1S/C23H26ClN5O3/c1-15(2)29-21-16(14-26-29)12-17(13-25-21)22(30)28-10-8-27(9-11-28)20(23(31)32-3)18-6-4-5-7-19(18)24/h4-7,12-15,20H,8-11H2,1-3H3
InChIKeyOGJZYOJTKZZSMQ-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.34
Rot. Bonds5

About methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate

methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate (PubChem CID 46553401) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate
PubChem CID46553401
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(C(=O)c2cnc3c(cnn3C(C)C)c2)CC1
InChIInChI=1S/C23H26ClN5O3/c1-15(2)29-21-16(14-26-29)12-17(13-25-21)22(30)28-10-8-27(9-11-28)20(23(31)32-3)18-6-4-5-7-19(18)24/h4-7,12-15,20H,8-11H2,1-3H3
InChIKeyOGJZYOJTKZZSMQ-UHFFFAOYSA-N
XLogP3.34
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate (CID 46553401) is methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate is COC(=O)C(c1ccccc1Cl)N1CCN(C(=O)c2cnc3c(cnn3C(C)C)c2)CC1.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate?
The InChIKey is OGJZYOJTKZZSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-15(2)29-21-16(14-26-29)12-17(13-25-21)22(30)28-10-8-27(9-11-28)20(23(31)32-3)18-6-4-5-7-19(18)24/h4-7,12-15,20H,8-11H2,1-3H3.
What are the key properties of methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate?
methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate has a molecular weight of 455.95 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate is sourced from PubChem (CID 46553401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).