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

C11H6BrF3N4O4 — CID 135829919

IUPAC4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C11H6BrF3N4O4/c12-7-8(17-18-9(7)19(21)22)10(20)16-5-1-3-6(4-2-5)23-11(13,14)15/h1-4H,(H,16,20)(H,17,18)
InChIKeyXPWKKXAOXMWJED-UHFFFAOYSA-N
MW395.09 g/mol
LogP3.23
Rot. Bonds4

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

4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide (PubChem CID 135829919) has the molecular formula C11H6BrF3N4O4 and a molecular weight of 395.09 g/mol. Its IUPAC name is 4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
PubChem CID135829919
Molecular FormulaC11H6BrF3N4O4
Molecular Weight395.09 g/mol
Exact Mass393.95
IUPAC Name4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C11H6BrF3N4O4/c12-7-8(17-18-9(7)19(21)22)10(20)16-5-1-3-6(4-2-5)23-11(13,14)15/h1-4H,(H,16,20)(H,17,18)
InChIKeyXPWKKXAOXMWJED-UHFFFAOYSA-N
XLogP3.23
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 135803539
N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
CID 135437412
4-bromo-5-nitro-N-[2-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 135829889
N-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 82585449
N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 723660
4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135829909
6-oxo-N-[4-(trifluoromethoxy)phenyl]-1H-pyridazine-3-carboxamide
CID 7185957
4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803309
3-[[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazine-2-carboxylic acid
CID 23633123
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803423
N-[4-(trifluoromethoxy)phenyl]pyridine-4-carboxamide
CID 2711308
4-iodo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19479801

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide (CID 135829919) is 4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide?
The InChIKey is XPWKKXAOXMWJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N4O4/c12-7-8(17-18-9(7)19(21)22)10(20)16-5-1-3-6(4-2-5)23-11(13,14)15/h1-4H,(H,16,20)(H,17,18).
What are the key properties of 4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide?
4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 395.09 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135829919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).