2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide

C14H13BrF2N4O4 — CID 19529697

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide
SMILESCc1ccc(OC(F)F)c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1
InChIInChI=1S/C14H13BrF2N4O4/c1-7-3-4-10(25-14(16)17)9(5-7)18-11(22)6-20-8(2)12(15)13(19-20)21(23)24/h3-5,14H,6H2,1-2H3,(H,18,22)
InChIKeyVSUMFBCSGWKGLT-UHFFFAOYSA-N
MW419.18 g/mol
LogP3.41
Rot. Bonds6

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide (PubChem CID 19529697) has the molecular formula C14H13BrF2N4O4 and a molecular weight of 419.18 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide
PubChem CID19529697
Molecular FormulaC14H13BrF2N4O4
Molecular Weight419.18 g/mol
Exact Mass418.01
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide
SMILESCc1ccc(OC(F)F)c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1
InChIInChI=1S/C14H13BrF2N4O4/c1-7-3-4-10(25-14(16)17)9(5-7)18-11(22)6-20-8(2)12(15)13(19-20)21(23)24/h3-5,14H,6H2,1-2H3,(H,18,22)
InChIKeyVSUMFBCSGWKGLT-UHFFFAOYSA-N
XLogP3.41
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.18
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide (CID 19529697) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide is Cc1ccc(OC(F)F)c(NC(=O)Cn2nc([N+](=O)[O-])c(Br)c2C)c1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide?
The InChIKey is VSUMFBCSGWKGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF2N4O4/c1-7-3-4-10(25-14(16)17)9(5-7)18-11(22)6-20-8(2)12(15)13(19-20)21(23)24/h3-5,14H,6H2,1-2H3,(H,18,22).
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide has a molecular weight of 419.18 g/mol, XLogP of 3.41, 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-nitropyrazol-1-yl)-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide is sourced from PubChem (CID 19529697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).