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

C14H15BrN4O4 — CID 19570173

IUPAC3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
SMILESCOc1cc(NC(=O)CCn2ncc(Br)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15BrN4O4/c1-9-13(15)8-16-18(9)4-3-14(20)17-10-5-11(19(21)22)7-12(6-10)23-2/h5-8H,3-4H2,1-2H3,(H,17,20)
InChIKeyWRUUNIGAZMPEKI-UHFFFAOYSA-N
MW383.20 g/mol
LogP2.90
Rot. Bonds6

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

3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide (PubChem CID 19570173) has the molecular formula C14H15BrN4O4 and a molecular weight of 383.20 g/mol. Its IUPAC name is 3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
PubChem CID19570173
Molecular FormulaC14H15BrN4O4
Molecular Weight383.20 g/mol
Exact Mass382.03
IUPAC Name3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
SMILESCOc1cc(NC(=O)CCn2ncc(Br)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H15BrN4O4/c1-9-13(15)8-16-18(9)4-3-14(20)17-10-5-11(19(21)22)7-12(6-10)23-2/h5-8H,3-4H2,1-2H3,(H,17,20)
InChIKeyWRUUNIGAZMPEKI-UHFFFAOYSA-N
XLogP2.90
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 52.90
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-(2-methoxyphenoxy)-5-nitrophenyl]propanamide
CID 19541613
3-(4-chloro-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19552347
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19559932
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19554166
3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19542075
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]acetamide
CID 19517803
N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565880
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811
N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568182
N-(4-acetamidophenyl)-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19570101
dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 19567985
N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568150

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide (CID 19570173) is 3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide is COc1cc(NC(=O)CCn2ncc(Br)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide?
The InChIKey is WRUUNIGAZMPEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O4/c1-9-13(15)8-16-18(9)4-3-14(20)17-10-5-11(19(21)22)7-12(6-10)23-2/h5-8H,3-4H2,1-2H3,(H,17,20).
What are the key properties of 3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide?
3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide has a molecular weight of 383.20 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 19570173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).