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

C21H26ClN5O3 — CID 70239271

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCCO)cnc21
InChIInChI=1S/C21H26ClN5O3/c1-3-27-20-15(13-26-27)19(16(12-25-20)21(29)23-8-4-5-9-28)24-11-14-6-7-18(30-2)17(22)10-14/h6-7,10,12-13,28H,3-5,8-9,11H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyRBBKWSCTSMTVJV-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.23
Rot. Bonds10

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

4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 70239271) has the molecular formula C21H26ClN5O3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID70239271
Molecular FormulaC21H26ClN5O3
Molecular Weight431.92 g/mol
Exact Mass431.17
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCCO)cnc21
InChIInChI=1S/C21H26ClN5O3/c1-3-27-20-15(13-26-27)19(16(12-25-20)21(29)23-8-4-5-9-28)24-11-14-6-7-18(30-2)17(22)10-14/h6-7,10,12-13,28H,3-5,8-9,11H2,1-2H3,(H,23,29)(H,24,25)
InChIKeyRBBKWSCTSMTVJV-UHFFFAOYSA-N
XLogP3.23
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.23
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)methylamino]-1-ethyl-N-(3-hydroxypropyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70239856
methyl 4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethylpyrazolo[3,4-b]pyridine-5-carbonyl]amino]butanoate
CID 139920790
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[[4-(dimethylamino)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 18348812
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-phenacylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 18348804
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(1-pyridin-2-ylethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70238621
4-[(3-chloro-4-methoxyphenyl)methylamino]-N-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 70239923
13-N-[(3-chloro-4-methoxyphenyl)methyl]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaene-10,13-diamine
CID 20703348
1-ethyl-4-(4-methoxybutylamino)-N-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70238003
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-[2-(2-hydroxyethoxy)ethyl]quinoline-3-carboxamide
CID 22601552
1-[4-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]piperazin-1-yl]ethanone
CID 20703435
N-(2-acetamidoethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinoline-3-carboxamide
CID 22601604
methyl 1-[13-[(3-chloro-4-methoxyphenyl)methylamino]-5-ethyl-4,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-10-yl]imidazole-4-carboxylate
CID 20703429

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 70239271) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCCO)cnc21.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is RBBKWSCTSMTVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3/c1-3-27-20-15(13-26-27)19(16(12-25-20)21(29)23-8-4-5-9-28)24-11-14-6-7-18(30-2)17(22)10-14/h6-7,10,12-13,28H,3-5,8-9,11H2,1-2H3,(H,23,29)(H,24,25).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-ethyl-N-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 431.92 g/mol, XLogP of 3.23, 10 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-(4-hydroxybutyl)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 70239271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).