4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide

C22H28ClN5O3 — CID 10411270

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCCCO)cnc21
InChIInChI=1S/C22H28ClN5O3/c1-3-28-21-16(14-27-28)20(25-12-15-7-8-19(31-2)18(23)11-15)17(13-26-21)22(30)24-9-5-4-6-10-29/h7-8,11,13-14,29H,3-6,9-10,12H2,1-2H3,(H,24,30)(H,25,26)
InChIKeyWVLFZFWWAKSJLM-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.62
Rot. Bonds11

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide

4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 10411270) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID10411270
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCCCO)cnc21
InChIInChI=1S/C22H28ClN5O3/c1-3-28-21-16(14-27-28)20(25-12-15-7-8-19(31-2)18(23)11-15)17(13-26-21)22(30)24-9-5-4-6-10-29/h7-8,11,13-14,29H,3-6,9-10,12H2,1-2H3,(H,24,30)(H,25,26)
InChIKeyWVLFZFWWAKSJLM-UHFFFAOYSA-N
XLogP3.62
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(3-Chloro-4-methoxyphenyl)methyl]amino]-1-ethyl-n-(4-pyridinylmethyl)-1h-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 9933503
ethyl 4-[(4-methoxybenzyl)amino]-1-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 1481686
4-(3-Chloro-4-methoxy-benzylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 10338602
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 10345264
4-(3-Chloro-4-methoxy-benzylamino)-1-ethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide
CID 20709323
{2-[(3-Chlorobenzyl)amino]-8-methoxy[1,2,4]triazolo[1,5-a]pyridin-6-yl}[(5R)-2-(2-hydroxyethyl)-2,5-dimethylmorpholin-4-yl]methanone
CID 86343399
1-(2-Chloro-3-phenoxy-propyl)-4-phenethylamino-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester
CID 11049087
isopropyl 4-(4-methoxyphenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11670428
ethyl 4-(4-methoxyphenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11684389
methyl 4-(4-methoxyphenethylamino)-1-(2-chloro-2-phenylethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 11719640
4-chloro-N-[[2-(3-methoxyphenyl)phenyl]methyl]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 46883839
[2-[(3-Chlorophenyl)methylamino]-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 162654804

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 10411270) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCCCO)cnc21.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is WVLFZFWWAKSJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3/c1-3-28-21-16(14-27-28)20(25-12-15-7-8-19(31-2)18(23)11-15)17(13-26-21)22(30)24-9-5-4-6-10-29/h7-8,11,13-14,29H,3-6,9-10,12H2,1-2H3,(H,24,30)(H,25,26).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 445.95 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(5-hydroxypentyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 10411270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).