2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide

C19H13BrF3N5O6 — CID 2257318

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H13BrF3N5O6/c1-10-17(20)18(19(21,22)23)25-26(10)9-16(29)24-11-2-4-14(5-3-11)34-15-7-12(27(30)31)6-13(8-15)28(32)33/h2-8H,9H2,1H3,(H,24,29)
InChIKeyBNROMQVRCKXGBR-UHFFFAOYSA-N
MW544.24 g/mol
LogP5.22
Rot. Bonds7

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide (PubChem CID 2257318) has the molecular formula C19H13BrF3N5O6 and a molecular weight of 544.24 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide
PubChem CID2257318
Molecular FormulaC19H13BrF3N5O6
Molecular Weight544.24 g/mol
Exact Mass543.00
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H13BrF3N5O6/c1-10-17(20)18(19(21,22)23)25-26(10)9-16(29)24-11-2-4-14(5-3-11)34-15-7-12(27(30)31)6-13(8-15)28(32)33/h2-8H,9H2,1H3,(H,24,29)
InChIKeyBNROMQVRCKXGBR-UHFFFAOYSA-N
XLogP5.22
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.24
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide
CID 12004814
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
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
CID 12004816
N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 12004985
N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 17382128
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 1101548
2-[4-Bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]-N-(3-hydroxy-5-nitrophenyl)acetamide
CID 1100803
2-(5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl}acetamide
CID 1420566
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[3-nitro-5-(pyridin-3-yloxy)phenyl]acetamide
CID 2860824
2-(4-Bromo-5-methyl-3-nitro-1H-pyrazol-1-YL)-N-(3,4-dimethoxyphenyl)acetamide
CID 1101530
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)acetamide
CID 2172509

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide (CID 2257318) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1ccc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide?
The InChIKey is BNROMQVRCKXGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N5O6/c1-10-17(20)18(19(21,22)23)25-26(10)9-16(29)24-11-2-4-14(5-3-11)34-15-7-12(27(30)31)6-13(8-15)28(32)33/h2-8H,9H2,1H3,(H,24,29).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide has a molecular weight of 544.24 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(3,5-dinitrophenoxy)phenyl]acetamide is sourced from PubChem (CID 2257318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).