3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide

C15H17BrN4O4 — CID 19559932

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
SMILESCOc1cc(NC(=O)CCn2nc(C)c(Br)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17BrN4O4/c1-9-15(16)10(2)19(18-9)5-4-14(21)17-11-6-12(20(22)23)8-13(7-11)24-3/h6-8H,4-5H2,1-3H3,(H,17,21)
InChIKeyLODMFBAKTQOHLU-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.21
Rot. Bonds6

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide (PubChem CID 19559932) has the molecular formula C15H17BrN4O4 and a molecular weight of 397.23 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
PubChem CID19559932
Molecular FormulaC15H17BrN4O4
Molecular Weight397.23 g/mol
Exact Mass396.04
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
SMILESCOc1cc(NC(=O)CCn2nc(C)c(Br)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17BrN4O4/c1-9-15(16)10(2)19(18-9)5-4-14(21)17-11-6-12(20(22)23)8-13(7-11)24-3/h6-8H,4-5H2,1-3H3,(H,17,21)
InChIKeyLODMFBAKTQOHLU-UHFFFAOYSA-N
XLogP3.21
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19570173
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19554166
3-(4-chloro-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19552347
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525526
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19525531
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19557809
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19550250
N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565880
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19543747
4-bromo-1-[(3-methoxy-5-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 81166036
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 19561632

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide (CID 19559932) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide is COc1cc(NC(=O)CCn2nc(C)c(Br)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide?
The InChIKey is LODMFBAKTQOHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O4/c1-9-15(16)10(2)19(18-9)5-4-14(21)17-11-6-12(20(22)23)8-13(7-11)24-3/h6-8H,4-5H2,1-3H3,(H,17,21).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide has a molecular weight of 397.23 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 19559932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).