2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide

C20H19BrN4O4 — CID 19525531

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
SMILESCc1ccc(Oc2cc(NC(=O)Cn3nc(C)c(Br)c3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19BrN4O4/c1-12-4-6-17(7-5-12)29-18-9-15(8-16(10-18)25(27)28)22-19(26)11-24-14(3)20(21)13(2)23-24/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyHBNCZDBXCOPJBJ-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.91
Rot. Bonds6

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide (PubChem CID 19525531) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
PubChem CID19525531
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
SMILESCc1ccc(Oc2cc(NC(=O)Cn3nc(C)c(Br)c3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H19BrN4O4/c1-12-4-6-17(7-5-12)29-18-9-15(8-16(10-18)25(27)28)22-19(26)11-24-14(3)20(21)13(2)23-24/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyHBNCZDBXCOPJBJ-UHFFFAOYSA-N
XLogP4.91
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.91
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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525526
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19523111
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-nitro-5-pyridin-3-yloxyphenyl)acetamide
CID 19525665
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19517205
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19515738
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19520052
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19520658
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]acetamide
CID 19525221
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19557809
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[3-(5-methyl-2-propan-2-ylphenoxy)-5-nitrophenyl]acetamide
CID 1418651
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]acetamide
CID 19517803
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19559932

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide (CID 19525531) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide is Cc1ccc(Oc2cc(NC(=O)Cn3nc(C)c(Br)c3C)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide?
The InChIKey is HBNCZDBXCOPJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-12-4-6-17(7-5-12)29-18-9-15(8-16(10-18)25(27)28)22-19(26)11-24-14(3)20(21)13(2)23-24/h4-10H,11H2,1-3H3,(H,22,26).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 459.30 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 19525531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).