2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide

C13H10BrF3N4O4 — CID 1100803

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrF3N4O4/c1-6-11(14)12(13(15,16)17)19-20(6)5-10(23)18-7-2-8(21(24)25)4-9(22)3-7/h2-4,22H,5H2,1H3,(H,18,23)
InChIKeyCYUCGWOGAMQKCF-UHFFFAOYSA-N
MW423.15 g/mol
LogP3.23
Rot. Bonds4

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide (PubChem CID 1100803) has the molecular formula C13H10BrF3N4O4 and a molecular weight of 423.15 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide
PubChem CID1100803
Molecular FormulaC13H10BrF3N4O4
Molecular Weight423.15 g/mol
Exact Mass421.98
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(O)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10BrF3N4O4/c1-6-11(14)12(13(15,16)17)19-20(6)5-10(23)18-7-2-8(21(24)25)4-9(22)3-7/h2-4,22H,5H2,1H3,(H,18,23)
InChIKeyCYUCGWOGAMQKCF-UHFFFAOYSA-N
XLogP3.23
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.15
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
CID 1046560
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
CID 1113750
N-(3-hydroxyphenyl)-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide
CID 2861608
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide
CID 2257318
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxyphenyl)acetamide
CID 3655388
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide
CID 2172509
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-hydroxyphenyl)butanamide
CID 4988273
N-(3-hydroxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 867031
N-(3-hydroxyphenyl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 1100793
N-(3-methoxy-5-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 1100795
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide
CID 3104803
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-hydroxyphenyl)acetamide
CID 1259354

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide (CID 1100803) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide?
The InChIKey is CYUCGWOGAMQKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N4O4/c1-6-11(14)12(13(15,16)17)19-20(6)5-10(23)18-7-2-8(21(24)25)4-9(22)3-7/h2-4,22H,5H2,1H3,(H,18,23).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide has a molecular weight of 423.15 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-hydroxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 1100803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).