4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide

C11H6BrF3N4O3 — CID 135829889

IUPAC4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C11H6BrF3N4O3/c12-7-8(17-18-9(7)19(21)22)10(20)16-6-4-2-1-3-5(6)11(13,14)15/h1-4H,(H,16,20)(H,17,18)
InChIKeyVBMGBPGWINZUDJ-UHFFFAOYSA-N
MW379.09 g/mol
LogP3.35
Rot. Bonds3

About 4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide

4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide (PubChem CID 135829889) has the molecular formula C11H6BrF3N4O3 and a molecular weight of 379.09 g/mol. Its IUPAC name is 4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
PubChem CID135829889
Molecular FormulaC11H6BrF3N4O3
Molecular Weight379.09 g/mol
Exact Mass377.96
IUPAC Name4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1C(F)(F)F)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C11H6BrF3N4O3/c12-7-8(17-18-9(7)19(21)22)10(20)16-6-4-2-1-3-5(6)11(13,14)15/h1-4H,(H,16,20)(H,17,18)
InChIKeyVBMGBPGWINZUDJ-UHFFFAOYSA-N
XLogP3.35
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 135413583
N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
CID 135437412
3-methoxy-4-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19510890
4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135829909
N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110423268
5-(trifluoromethyl)-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 19508083
4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803416
4-bromo-N-(5-methyl-2-phenylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135619739
4-nitro-5-propan-2-yl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 20864769
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803423
4-chloro-3,5-dinitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3523011
3-amino-N-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807691

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide (CID 135829889) is 4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide is O=C(Nc1ccccc1C(F)(F)F)c1n[nH]c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
The InChIKey is VBMGBPGWINZUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N4O3/c12-7-8(17-18-9(7)19(21)22)10(20)16-6-4-2-1-3-5(6)11(13,14)15/h1-4H,(H,16,20)(H,17,18).
What are the key properties of 4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 379.09 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135829889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).