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

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

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Related Compounds

methyl (2S)-2-(2-chlorophenyl)-2-[4-(1,3-dimethylpyrazolo[5,4-b]pyridine-5-carbonyl)piperazin-1-yl]acetate
CID 37287107
ethyl 4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazine-1-carboxylate
CID 18132052
methyl 2-(2-chlorophenyl)-2-[4-(3-ethoxy-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 46553316
methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate
CID 51929508
[4-(2-nitrophenyl)piperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 33223757
1-[4-(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 51134139
3,4-dihydro-1H-isoquinolin-2-yl-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 17461214
methyl (2R)-2-[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 31537980
[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 17482339
methyl 2-(2-chlorophenyl)-2-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetate
CID 42932123
methyl 2-(2-chlorophenyl)-2-[4-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperazin-1-yl]acetate
CID 55818662
(3-phenylpyrrolidin-1-yl)-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 146124235

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).