[2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride

C13H19Cl2N5O — CID 119634595

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride
SMILESCc1[nH]nc2ncc(C(=O)N3CCCC3CN)cc12.Cl.Cl
InChIInChI=1S/C13H17N5O.2ClH/c1-8-11-5-9(7-15-12(11)17-16-8)13(19)18-4-2-3-10(18)6-14;;/h5,7,10H,2-4,6,14H2,1H3,(H,15,16,17);2*1H
InChIKeyFFODZYWZVCRTJH-UHFFFAOYSA-N
MW332.24 g/mol
LogP1.67
Rot. Bonds2

About [2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride (PubChem CID 119634595) has the molecular formula C13H19Cl2N5O and a molecular weight of 332.24 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride
PubChem CID119634595
Molecular FormulaC13H19Cl2N5O
Molecular Weight332.24 g/mol
Exact Mass331.10
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride
SMILESCc1[nH]nc2ncc(C(=O)N3CCCC3CN)cc12.Cl.Cl
InChIInChI=1S/C13H17N5O.2ClH/c1-8-11-5-9(7-15-12(11)17-16-8)13(19)18-4-2-3-10(18)6-14;;/h5,7,10H,2-4,6,14H2,1H3,(H,15,16,17);2*1H
InChIKeyFFODZYWZVCRTJH-UHFFFAOYSA-N
XLogP1.67
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 119652126
N-[[1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 132968715
(2S)-1-(3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365779
[(2S)-2-[4-(aminomethyl)phenyl]pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 130423677
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)methanone;hydrochloride
CID 119631996
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 130423555
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 130423720
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[2-(4-propan-2-ylphenyl)pyrrolidin-1-yl]methanone
CID 118879521
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 95342397
[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118892627
[2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone
CID 118879489
(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 130423668

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride (CID 119634595) is [2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride is Cc1[nH]nc2ncc(C(=O)N3CCCC3CN)cc12.Cl.Cl.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride?
The InChIKey is FFODZYWZVCRTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O.2ClH/c1-8-11-5-9(7-15-12(11)17-16-8)13(19)18-4-2-3-10(18)6-14;;/h5,7,10H,2-4,6,14H2,1H3,(H,15,16,17);2*1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride has a molecular weight of 332.24 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 119634595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).