3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide

C22H19BrClN5O2 — CID 137464819

IUPAC3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn(C)c1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H19BrClN5O2/c1-12(26-21(30)18-19(23)28(2)27-20(18)25)16-11-13-7-6-10-15(24)17(13)22(31)29(16)14-8-4-3-5-9-14/h3-12H,1-2H3,(H2,25,27)(H,26,30)/t12-/m0/s1
InChIKeyVJMVPJWJYOSHRZ-LBPRGKRZSA-N
MW500.78 g/mol
LogP4.21
Rot. Bonds4

About 3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide

3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 137464819) has the molecular formula C22H19BrClN5O2 and a molecular weight of 500.78 g/mol. Its IUPAC name is 3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID137464819
Molecular FormulaC22H19BrClN5O2
Molecular Weight500.78 g/mol
Exact Mass499.04
IUPAC Name3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1c(N)nn(C)c1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C22H19BrClN5O2/c1-12(26-21(30)18-19(23)28(2)27-20(18)25)16-11-13-7-6-10-15(24)17(13)22(31)29(16)14-8-4-3-5-9-14/h3-12H,1-2H3,(H2,25,27)(H,26,30)/t12-/m0/s1
InChIKeyVJMVPJWJYOSHRZ-LBPRGKRZSA-N
XLogP4.21
TPSA94.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.78
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide
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2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 86698490
3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78043028
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CID 123492293
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CID 58008991
3-amino-N-[1-[8-(3-hydroxybut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide
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N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide
CID 123248712
2-amino-N-[1-(8-amino-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144824375
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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide (CID 137464819) is 3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide is C[C@H](NC(=O)c1c(N)nn(C)c1Br)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is VJMVPJWJYOSHRZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H19BrClN5O2/c1-12(26-21(30)18-19(23)28(2)27-20(18)25)16-11-13-7-6-10-15(24)17(13)22(31)29(16)14-8-4-3-5-9-14/h3-12H,1-2H3,(H2,25,27)(H,26,30)/t12-/m0/s1.
What are the key properties of 3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide?
3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 500.78 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 137464819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).