N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride

C21H29Cl2N5O2 — CID 119440528

IUPACN-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
SMILESCCNCc1ccccc1NC(=O)CCc1c(C)nc2c(c1C)c(=O)[nH]n2C.Cl.Cl
InChIInChI=1S/C21H27N5O2.2ClH/c1-5-22-12-15-8-6-7-9-17(15)24-18(27)11-10-16-13(2)19-20(23-14(16)3)26(4)25-21(19)28;;/h6-9,22H,5,10-12H2,1-4H3,(H,24,27)(H,25,28);2*1H
InChIKeyZAQGTSDPCYFUAL-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.40
Rot. Bonds7

About N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride

N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride (PubChem CID 119440528) has the molecular formula C21H29Cl2N5O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
PubChem CID119440528
Molecular FormulaC21H29Cl2N5O2
Molecular Weight454.40 g/mol
Exact Mass453.17
IUPAC NameN-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
SMILESCCNCc1ccccc1NC(=O)CCc1c(C)nc2c(c1C)c(=O)[nH]n2C.Cl.Cl
InChIInChI=1S/C21H27N5O2.2ClH/c1-5-22-12-15-8-6-7-9-17(15)24-18(27)11-10-16-13(2)19-20(23-14(16)3)26(4)25-21(19)28;;/h6-9,22H,5,10-12H2,1-4H3,(H,24,27)(H,25,28);2*1H
InChIKeyZAQGTSDPCYFUAL-UHFFFAOYSA-N
XLogP3.40
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 119438546
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 120883017
5-[3-[4-(ethylaminomethyl)piperidin-1-yl]-3-oxopropyl]-1,4,6-trimethyl-2H-pyrazolo[3,4-b]pyridin-3-one;dihydrochloride
CID 119647724
3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid
CID 39869734
3-(5-chloro-3-methyl-1,2-oxazol-4-yl)-N-[2-(ethylaminomethyl)phenyl]propanamide;hydrochloride
CID 119438931
N-[3-(methylamino)propyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119433515
4-methyl-4-[3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanoylamino]pentanoic acid
CID 119357388
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 119458898
(3R)-1-(2-ethylphenyl)-5-oxo-N-[(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)methyl]pyrrolidine-3-carboxamide
CID 95769830
N-(4-hydroxy-2-methylpentyl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 111540041
N-[2-(ethylaminomethyl)phenyl]-3-pyrazol-1-ylpropanamide;dihydrochloride
CID 119439339
N-[2-(ethylaminomethyl)phenyl]pentanamide;hydrochloride
CID 119438958

Frequently Asked Questions

What is the IUPAC name of N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The IUPAC name of N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride (CID 119440528) is N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The canonical SMILES for N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride is CCNCc1ccccc1NC(=O)CCc1c(C)nc2c(c1C)c(=O)[nH]n2C.Cl.Cl.
What is the InChIKey of N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
The InChIKey is ZAQGTSDPCYFUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2.2ClH/c1-5-22-12-15-8-6-7-9-17(15)24-18(27)11-10-16-13(2)19-20(23-14(16)3)26(4)25-21(19)28;;/h6-9,22H,5,10-12H2,1-4H3,(H,24,27)(H,25,28);2*1H.
What are the key properties of N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride?
N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride has a molecular weight of 454.40 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(ethylaminomethyl)phenyl]-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride is sourced from PubChem (CID 119440528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).