(2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide

C13H8Cl2F3N5O4 — CID 14127803

IUPAC(2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide
SMILESCO/N=C/C(=O)Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H8Cl2F3N5O4/c1-27-20-5-10(24)21-12-9(23(25)26)4-19-22(12)11-7(14)2-6(3-8(11)15)13(16,17)18/h2-5H,1H3,(H,21,24)/b20-5+
InChIKeyQYVNCWKTTLMAEZ-DENHBWNVSA-N
MW426.14 g/mol
LogP3.68
Rot. Bonds5

About (2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide

(2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide (PubChem CID 14127803) has the molecular formula C13H8Cl2F3N5O4 and a molecular weight of 426.14 g/mol. Its IUPAC name is (2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide.

Molecular Properties

Compound Name(2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide
PubChem CID14127803
Molecular FormulaC13H8Cl2F3N5O4
Molecular Weight426.14 g/mol
Exact Mass424.99
IUPAC Name(2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide
SMILESCO/N=C/C(=O)Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H8Cl2F3N5O4/c1-27-20-5-10(24)21-12-9(23(25)26)4-19-22(12)11-7(14)2-6(3-8(11)15)13(16,17)18/h2-5H,1H3,(H,21,24)/b20-5+
InChIKeyQYVNCWKTTLMAEZ-DENHBWNVSA-N
XLogP3.68
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.14
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nipyraclofen
CID 175845
4-Nitro-5-propionamido-1-(3-chloro-5-trifluoromethyl-2-pyridyl)pyrazole
CID 10872190
N-[2-[3,6-dichloro-5-(trifluoromethyl)pyridin-2-yl]-4-nitropyrazol-3-yl]propanamide
CID 10883837
4-nitro-5-propionamido-1-(3-chloro-5-trifluoromethyl-(N-oxido)-2-pyridyl)pyrazole
CID 11079417
N-[4-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]butanamide
CID 13127608
N-[4-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-methylbutanamide
CID 13127609
N-[4-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-methylpropanamide
CID 13127611
N-[4-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 13127612
N-[4-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]pentanamide
CID 13127613
N-[4-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2,2-dimethylpropanamide
CID 13127614
N-[4-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-ethylbutanamide
CID 13127615
N-[4-cyano-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-2-ethyl-3-methylbutanamide
CID 13127616

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide?
The IUPAC name of (2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide (CID 14127803) is (2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide.
What is the SMILES notation for (2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide?
The canonical SMILES for (2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide is CO/N=C/C(=O)Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of (2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide?
The InChIKey is QYVNCWKTTLMAEZ-DENHBWNVSA-N. The full InChI is InChI=1S/C13H8Cl2F3N5O4/c1-27-20-5-10(24)21-12-9(23(25)26)4-19-22(12)11-7(14)2-6(3-8(11)15)13(16,17)18/h2-5H,1H3,(H,21,24)/b20-5+.
What are the key properties of (2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide?
(2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide has a molecular weight of 426.14 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-yl]-2-methoxyiminoacetamide is sourced from PubChem (CID 14127803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).