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

C12H3Cl3F6N4NaO3+ — CID 23686079

IUPACsodium 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.[Na+]
InChIInChI=1S/C12H3Cl3F6N4O3.Na/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
InChIKeyIKKINEMDVIHSRE-UHFFFAOYSA-N
MW494.52 g/mol
LogP2.26
Rot. Bonds3

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

sodium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide (PubChem CID 23686079) has the molecular formula C12H3Cl3F6N4NaO3+ and a molecular weight of 494.52 g/mol. Its IUPAC name is sodium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide.

Molecular Properties

Compound Namesodium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
PubChem CID23686079
Molecular FormulaC12H3Cl3F6N4NaO3+
Molecular Weight494.52 g/mol
Exact Mass492.91
IUPAC Namesodium 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.[Na+]
InChIInChI=1S/C12H3Cl3F6N4O3.Na/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
InChIKeyIKKINEMDVIHSRE-UHFFFAOYSA-N
XLogP2.26
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
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

potassium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide
CID 23686078
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
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 58376260
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 sodium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The IUPAC name of sodium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide (CID 23686079) is sodium 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 sodium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The canonical SMILES for sodium 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.[Na+].
What is the InChIKey of sodium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
The InChIKey is IKKINEMDVIHSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl3F6N4O3.Na/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 sodium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide?
sodium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide has a molecular weight of 494.52 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 sodium 2,2,2-trifluoro-N-[4-nitro-1-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]acetamide is sourced from PubChem (CID 23686079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).