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

C10H4BrClF3N5O3 — CID 135748971

IUPAC4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ncc(C(F)(F)F)cc1Cl)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C10H4BrClF3N5O3/c11-5-6(18-19-8(5)20(22)23)9(21)17-7-4(12)1-3(2-16-7)10(13,14)15/h1-2H,(H,18,19)(H,16,17,21)
InChIKeyZYTVGDYLLIVBEK-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.40
Rot. Bonds3

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

4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135748971) has the molecular formula C10H4BrClF3N5O3 and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135748971
Molecular FormulaC10H4BrClF3N5O3
Molecular Weight414.53 g/mol
Exact Mass412.91
IUPAC Name4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ncc(C(F)(F)F)cc1Cl)c1n[nH]c([N+](=O)[O-])c1Br
InChIInChI=1S/C10H4BrClF3N5O3/c11-5-6(18-19-8(5)20(22)23)9(21)17-7-4(12)1-3(2-16-7)10(13,14)15/h1-2H,(H,18,19)(H,16,17,21)
InChIKeyZYTVGDYLLIVBEK-UHFFFAOYSA-N
XLogP3.40
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.40
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

N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2800641
4-bromo-N-(2,6-dibromo-4-nitrophenyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135829909
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 143960305
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2-nitrophenyl)hydrazine
CID 141438327
N-(4-acetylphenyl)-4-bromo-5-nitro-1H-pyrazole-3-carboxamide
CID 135437412
4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803387
4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135829892
4-bromo-N-(1-ethyl-5-methylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803416
N-(5-bromo-2-pyridinyl)-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
CID 135803518
(5S,7R)-3-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136799926
4-bromo-N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803332
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135748971) is 4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1ncc(C(F)(F)F)cc1Cl)c1n[nH]c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is ZYTVGDYLLIVBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClF3N5O3/c11-5-6(18-19-8(5)20(22)23)9(21)17-7-4(12)1-3(2-16-7)10(13,14)15/h1-2H,(H,18,19)(H,16,17,21).
What are the key properties of 4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide?
4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135748971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).