1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one

C21H24ClN5O — CID 110242261

IUPAC1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one
SMILESNCCn1nc(C2CCN(C(=O)CCc3cccc(Cl)c3)C2)c2cccnc21
InChIInChI=1S/C21H24ClN5O/c22-17-4-1-3-15(13-17)6-7-19(28)26-11-8-16(14-26)20-18-5-2-10-24-21(18)27(25-20)12-9-23/h1-5,10,13,16H,6-9,11-12,14,23H2
InChIKeyJCQMGMNSAZXZHI-UHFFFAOYSA-N
MW397.91 g/mol
LogP2.99
Rot. Bonds6

About 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one

1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one (PubChem CID 110242261) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one
PubChem CID110242261
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one
SMILESNCCn1nc(C2CCN(C(=O)CCc3cccc(Cl)c3)C2)c2cccnc21
InChIInChI=1S/C21H24ClN5O/c22-17-4-1-3-15(13-17)6-7-19(28)26-11-8-16(14-26)20-18-5-2-10-24-21(18)27(25-20)12-9-23/h1-5,10,13,16H,6-9,11-12,14,23H2
InChIKeyJCQMGMNSAZXZHI-UHFFFAOYSA-N
XLogP2.99
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 92552138
1-[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92551631
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92595447
1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 92597470
[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 110242237
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 92558770
[(3S)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 92560263
3-cyclopentyl-1-[(3S)-3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]propan-1-one
CID 92606451
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110242409
(2S)-1-[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)propan-1-one
CID 92556502
[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110242194
2-[3-[1-[(3-fluorophenyl)methyl]pyrrolidin-3-yl]pyrazolo[3,4-b]pyridin-1-yl]ethanamine
CID 110242216

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one?
The IUPAC name of 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one (CID 110242261) is 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one is NCCn1nc(C2CCN(C(=O)CCc3cccc(Cl)c3)C2)c2cccnc21.
What is the InChIKey of 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one?
The InChIKey is JCQMGMNSAZXZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c22-17-4-1-3-15(13-17)6-7-19(28)26-11-8-16(14-26)20-18-5-2-10-24-21(18)27(25-20)12-9-23/h1-5,10,13,16H,6-9,11-12,14,23H2.
What are the key properties of 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one?
1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one has a molecular weight of 397.91 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]-3-(3-chlorophenyl)propan-1-one is sourced from PubChem (CID 110242261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).