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

C19H13BrF3IN4O4 — CID 3104803

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H13BrF3IN4O4/c1-10-17(20)18(19(21,22)23)26-27(10)9-16(29)25-12-6-13(28(30)31)8-15(7-12)32-14-4-2-11(24)3-5-14/h2-8H,9H2,1H3,(H,25,29)
InChIKeyALKLXRRVNQVRTM-UHFFFAOYSA-N
MW625.14 g/mol
LogP5.92
Rot. Bonds6

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide (PubChem CID 3104803) has the molecular formula C19H13BrF3IN4O4 and a molecular weight of 625.14 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide
PubChem CID3104803
Molecular FormulaC19H13BrF3IN4O4
Molecular Weight625.14 g/mol
Exact Mass623.91
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H13BrF3IN4O4/c1-10-17(20)18(19(21,22)23)26-27(10)9-16(29)25-12-6-13(28(30)31)8-15(7-12)32-14-4-2-11(24)3-5-14/h2-8H,9H2,1H3,(H,25,29)
InChIKeyALKLXRRVNQVRTM-UHFFFAOYSA-N
XLogP5.92
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.14
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide (CID 3104803) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc(Oc2ccc(I)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide?
The InChIKey is ALKLXRRVNQVRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3IN4O4/c1-10-17(20)18(19(21,22)23)26-27(10)9-16(29)25-12-6-13(28(30)31)8-15(7-12)32-14-4-2-11(24)3-5-14/h2-8H,9H2,1H3,(H,25,29).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-iodophenoxy)-5-nitrophenyl]acetamide has a molecular weight of 625.14 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 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-(4-iodophenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 3104803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).