butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate

C21H24N4O3 — CID 42157480

IUPACbutyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1
InChIInChI=1S/C21H24N4O3/c1-4-5-10-28-21(27)15-6-8-18(9-7-15)24-20(26)17-11-16-13-23-25(14(2)3)19(16)22-12-17/h6-9,11-14H,4-5,10H2,1-3H3,(H,24,26)
InChIKeyXORAIFPREXCHKT-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.22
Rot. Bonds7

About butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate

butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate (PubChem CID 42157480) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate
PubChem CID42157480
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Namebutyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1
InChIInChI=1S/C21H24N4O3/c1-4-5-10-28-21(27)15-6-8-18(9-7-15)24-20(26)17-11-16-13-23-25(14(2)3)19(16)22-12-17/h6-9,11-14H,4-5,10H2,1-3H3,(H,24,26)
InChIKeyXORAIFPREXCHKT-UHFFFAOYSA-N
XLogP4.22
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]propanoic acid
CID 120541413
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 17495429
N-[3-(2-ethoxyethoxymethyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 55806770
N-[3-(diethylcarbamoyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 33225377
ethyl 5-methyl-1-[3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 33254821
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
N-(2-methyl-1,3-benzoxazol-5-yl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 17462153
N-(3-benzyl-4-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24586217
N-(2-methoxyphenyl)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 24583509
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)hexanamide
CID 27693401

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate (CID 42157480) is butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1.
What is the InChIKey of butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate?
The InChIKey is XORAIFPREXCHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-4-5-10-28-21(27)15-6-8-18(9-7-15)24-20(26)17-11-16-13-23-25(14(2)3)19(16)22-12-17/h6-9,11-14H,4-5,10H2,1-3H3,(H,24,26).
What are the key properties of butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate?
butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate has a molecular weight of 380.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoate is sourced from PubChem (CID 42157480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).