N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide

C16H16BrN5O2 — CID 91077484

IUPACN-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
SMILESCOCc1cccc(NC(=O)c2[nH]nc3ncc(Br)c(C)c23)c1N
InChIInChI=1S/C16H16BrN5O2/c1-8-10(17)6-19-15-12(8)14(21-22-15)16(23)20-11-5-3-4-9(7-24-2)13(11)18/h3-6H,7,18H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKeyLBFSWGPKOITMQR-UHFFFAOYSA-N
MW390.24 g/mol
LogP3.01
Rot. Bonds4

About N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide

N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide (PubChem CID 91077484) has the molecular formula C16H16BrN5O2 and a molecular weight of 390.24 g/mol. Its IUPAC name is N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
PubChem CID91077484
Molecular FormulaC16H16BrN5O2
Molecular Weight390.24 g/mol
Exact Mass389.05
IUPAC NameN-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
SMILESCOCc1cccc(NC(=O)c2[nH]nc3ncc(Br)c(C)c23)c1N
InChIInChI=1S/C16H16BrN5O2/c1-8-10(17)6-19-15-12(8)14(21-22-15)16(23)20-11-5-3-4-9(7-24-2)13(11)18/h3-6H,7,18H2,1-2H3,(H,20,23)(H,19,21,22)
InChIKeyLBFSWGPKOITMQR-UHFFFAOYSA-N
XLogP3.01
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methoxymethyl)phenyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 63998640
3-amino-N-(2-ethylphenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 1209422
4-amino-N-[2-(methoxymethyl)phenyl]-3-methylbenzamide
CID 43701008
6-bromo-N-[3-bromo-2-(methoxymethyl)phenyl]pyridine-3-carboxamide
CID 66463924
N-[2-(methoxymethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 61273892
N-[2-(methoxymethyl)phenyl]-5-(methylamino)pyridine-2-carboxamide
CID 104640992
3-bromo-N-[2-(methoxymethyl)phenyl]-4-methylbenzamide
CID 79467282
N-[2-(methoxymethyl)phenyl]-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 47036083
3-amino-N-(2-ethoxyphenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 1093411
2-(aminomethyl)-N-[2-(methoxymethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66376075
1-[2-(methoxymethyl)phenyl]-3-methylurea
CID 115582115
6-amino-N-(3-bromo-2-methylphenyl)pyridine-3-carboxamide
CID 107630962

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
The IUPAC name of N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide (CID 91077484) is N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
The canonical SMILES for N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide is COCc1cccc(NC(=O)c2[nH]nc3ncc(Br)c(C)c23)c1N.
What is the InChIKey of N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
The InChIKey is LBFSWGPKOITMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O2/c1-8-10(17)6-19-15-12(8)14(21-22-15)16(23)20-11-5-3-4-9(7-24-2)13(11)18/h3-6H,7,18H2,1-2H3,(H,20,23)(H,19,21,22).
What are the key properties of N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide?
N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 390.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-(methoxymethyl)phenyl]-5-bromo-4-methyl-2H-pyrazolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 91077484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).