(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide

C18H20BrN5O5 — CID 1267241

IUPAC(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide
SMILESCCOc1cc(C#N)c(NC(=O)[C@H](C)n2nc([N+](=O)[O-])c(Br)c2C)cc1OCC
InChIInChI=1S/C18H20BrN5O5/c1-5-28-14-7-12(9-20)13(8-15(14)29-6-2)21-18(25)11(4)23-10(3)16(19)17(22-23)24(26)27/h7-8,11H,5-6H2,1-4H3,(H,21,25)/t11-/m0/s1
InChIKeyPFYUVMHPPFGJHI-NSHDSACASA-N
MW466.29 g/mol
LogP3.73
Rot. Bonds8

About (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide

(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide (PubChem CID 1267241) has the molecular formula C18H20BrN5O5 and a molecular weight of 466.29 g/mol. Its IUPAC name is (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide
PubChem CID1267241
Molecular FormulaC18H20BrN5O5
Molecular Weight466.29 g/mol
Exact Mass465.06
IUPAC Name(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide
SMILESCCOc1cc(C#N)c(NC(=O)[C@H](C)n2nc([N+](=O)[O-])c(Br)c2C)cc1OCC
InChIInChI=1S/C18H20BrN5O5/c1-5-28-14-7-12(9-20)13(8-15(14)29-6-2)21-18(25)11(4)23-10(3)16(19)17(22-23)24(26)27/h7-8,11H,5-6H2,1-4H3,(H,21,25)/t11-/m0/s1
InChIKeyPFYUVMHPPFGJHI-NSHDSACASA-N
XLogP3.73
TPSA132.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-ethylphenyl)propanamide
CID 2980658
(2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-ethylphenyl)propanamide
CID 7366781
(2R)-N-(4-acetamidophenyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
CID 1257990
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 19532491
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-propan-2-ylpropanamide
CID 2980840
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)-2-methylpropanamide
CID 19564529
N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide
CID 1263266
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19538376
N-(2-cyano-4,5-diethoxyphenyl)-2,2-diphenylacetamide
CID 1267242
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(3-methylpent-1-yn-3-yl)propanamide
CID 3628349
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide
CID 19532052
(2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 1259182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide?
The IUPAC name of (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide (CID 1267241) is (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide?
The canonical SMILES for (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide is CCOc1cc(C#N)c(NC(=O)[C@H](C)n2nc([N+](=O)[O-])c(Br)c2C)cc1OCC.
What is the InChIKey of (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide?
The InChIKey is PFYUVMHPPFGJHI-NSHDSACASA-N. The full InChI is InChI=1S/C18H20BrN5O5/c1-5-28-14-7-12(9-20)13(8-15(14)29-6-2)21-18(25)11(4)23-10(3)16(19)17(22-23)24(26)27/h7-8,11H,5-6H2,1-4H3,(H,21,25)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide?
(2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide has a molecular weight of 466.29 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-cyano-4,5-diethoxyphenyl)propanamide is sourced from PubChem (CID 1267241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).