4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide

C21H19BrFN5O2 — CID 171485965

IUPAC4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCCON(Cc1ccc(F)cc1Br)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
InChIInChI=1S/C21H19BrFN5O2/c1-3-30-28(11-13-4-6-14(23)9-17(13)22)21(29)12-5-7-18-15(8-12)19-16(20(24)26-18)10-25-27(19)2/h4-10H,3,11H2,1-2H3,(H2,24,26)
InChIKeyJSXPFAUFERGICW-UHFFFAOYSA-N
MW472.32 g/mol
LogP4.20
Rot. Bonds5

About 4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 171485965) has the molecular formula C21H19BrFN5O2 and a molecular weight of 472.32 g/mol. Its IUPAC name is 4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID171485965
Molecular FormulaC21H19BrFN5O2
Molecular Weight472.32 g/mol
Exact Mass471.07
IUPAC Name4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCCON(Cc1ccc(F)cc1Br)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
InChIInChI=1S/C21H19BrFN5O2/c1-3-30-28(11-13-4-6-14(23)9-17(13)22)21(29)12-5-7-18-15(8-12)19-16(20(24)26-18)10-25-27(19)2/h4-10H,3,11H2,1-2H3,(H2,24,26)
InChIKeyJSXPFAUFERGICW-UHFFFAOYSA-N
XLogP4.20
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-4-amino-N-[(2-chloro-4-fluorophenyl)methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823032
4-amino-N-[(E)-3-chloroprop-2-enoxy]-1-methyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 171485958
4-amino-N-[(4-chloro-3-methoxyphenyl)methyl]-N-methoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 171485997
4-amino-N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 163383387
N'-acetyl-4-amino-N-[[2-fluoro-4-(1,3-thiazol-5-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171822807
N'-acetyl-4-amino-N-[[2-fluoro-4-(1,2-oxazol-4-yl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823217
4-amino-N-cyclopropyl-1-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
CID 163382618
N'-acetyl-4-amino-N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-N',1-dimethylpyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823387
N-[(5-acetyl-2-pyridinyl)methyl]-4-amino-N-(1-methoxypropan-2-yl)-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 175977938
4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
CID 164867177
N'-acetyl-4-amino-N',1-dimethyl-N-[(1-methylindazol-5-yl)methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823292
4-amino-N'-(cyclopropanecarbonyl)-N'-ethyl-1-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carbohydrazide
CID 171823559

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide (CID 171485965) is 4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide is CCON(Cc1ccc(F)cc1Br)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1.
What is the InChIKey of 4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is JSXPFAUFERGICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrFN5O2/c1-3-30-28(11-13-4-6-14(23)9-17(13)22)21(29)12-5-7-18-15(8-12)19-16(20(24)26-18)10-25-27(19)2/h4-10H,3,11H2,1-2H3,(H2,24,26).
What are the key properties of 4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 472.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2-bromo-4-fluorophenyl)methyl]-N-ethoxy-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 171485965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).