potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide

C12H3Cl3F6KN4O3+ — CID 23686078

IUPACpotassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
SMILESO=C(Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl)C(F)(F)F.[K+]
InChIInChI=1S/C12H3Cl3F6N4O3.K/c13-4-1-3(11(16,17)18)6(14)7(15)8(4)24-9(5(2-22-24)25(27)28)23-10(26)12(19,20)21;/h1-2H,(H,23,26);/q;+1
InChIKeyFGOBEQZCNQVDSJ-UHFFFAOYSA-N
MW510.63 g/mol
LogP2.26
Rot. Bonds3

About potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide

potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide (PubChem CID 23686078) has the molecular formula C12H3Cl3F6KN4O3+ and a molecular weight of 510.63 g/mol. Its IUPAC name is potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide.

Molecular Properties

Compound Namepotassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
PubChem CID23686078
Molecular FormulaC12H3Cl3F6KN4O3+
Molecular Weight510.63 g/mol
Exact Mass508.88
IUPAC Namepotassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
SMILESO=C(Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl)C(F)(F)F.[K+]
InChIInChI=1S/C12H3Cl3F6N4O3.K/c13-4-1-3(11(16,17)18)6(14)7(15)8(4)24-9(5(2-22-24)25(27)28)23-10(26)12(19,20)21;/h1-2H,(H,23,26);/q;+1
InChIKeyFGOBEQZCNQVDSJ-UHFFFAOYSA-N
XLogP2.26
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
CID 23686079
4-chloro-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]butanamide
CID 19861564
N-[1-[3,6-dichloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
CID 10883837
1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
CID 19861565
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 2779513
N-[1-[3-chloro-5-(trifluoromethoxy)-2-pyridinyl]-4-nitropyrazol-5-yl]propanamide
CID 57112938
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
4-chloro-3,5-dinitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 3523011
3,5-dinitro-4-[(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 10019069

Frequently Asked Questions

What is the IUPAC name of potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The IUPAC name of potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide (CID 23686078) is potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide.
What is the SMILES notation for potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The canonical SMILES for potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide is O=C(Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl)C(F)(F)F.[K+].
What is the InChIKey of potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The InChIKey is FGOBEQZCNQVDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl3F6N4O3.K/c13-4-1-3(11(16,17)18)6(14)7(15)8(4)24-9(5(2-22-24)25(27)28)23-10(26)12(19,20)21;/h1-2H,(H,23,26);/q;+1.
What are the key properties of potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide has a molecular weight of 510.63 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide is sourced from PubChem (CID 23686078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).