4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide

C13H13BrN4O4 — CID 19475048

IUPAC4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(Br)cnn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN4O4/c1-3-22-8-4-5-10(11(6-8)18(20)21)16-13(19)12-9(14)7-15-17(12)2/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyRLTDXJZEYHJXGC-UHFFFAOYSA-N
MW369.18 g/mol
LogP2.74
Rot. Bonds5

About 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide

4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 19475048) has the molecular formula C13H13BrN4O4 and a molecular weight of 369.18 g/mol. Its IUPAC name is 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID19475048
Molecular FormulaC13H13BrN4O4
Molecular Weight369.18 g/mol
Exact Mass368.01
IUPAC Name4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide
SMILESCCOc1ccc(NC(=O)c2c(Br)cnn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13BrN4O4/c1-3-22-8-4-5-10(11(6-8)18(20)21)16-13(19)12-9(14)7-15-17(12)2/h4-7H,3H2,1-2H3,(H,16,19)
InChIKeyRLTDXJZEYHJXGC-UHFFFAOYSA-N
XLogP2.74
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 52.74
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

N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476108
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475245
N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]-2-methylpyrazole-3-carboxamide
CID 23740238
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
3,4,5-triethoxy-N-(4-ethoxy-2-nitrophenyl)benzamide
CID 2862752
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
N-(4-ethoxy-2-nitrophenyl)-3,4-dimethylbenzamide
CID 3375045
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19475244
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
2-[(4-chlorophenoxy)methyl]-N-(4-ethoxy-2-nitrophenyl)pyrazole-3-carboxamide
CID 19507397

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide (CID 19475048) is 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide is CCOc1ccc(NC(=O)c2c(Br)cnn2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is RLTDXJZEYHJXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O4/c1-3-22-8-4-5-10(11(6-8)18(20)21)16-13(19)12-9(14)7-15-17(12)2/h4-7H,3H2,1-2H3,(H,16,19).
What are the key properties of 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide?
4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 369.18 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-ethoxy-2-nitrophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 19475048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).