N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide

C17H22F3N5O2 — CID 162729188

IUPACN-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide
SMILESC/N=C(\NOC)c1cccc(C)c1CO/N=C/C1=CC(C(F)(F)F)N(C)N1
InChIInChI=1S/C17H22F3N5O2/c1-11-6-5-7-13(16(21-2)24-26-4)14(11)10-27-22-9-12-8-15(17(18,19)20)25(3)23-12/h5-9,15,23H,10H2,1-4H3,(H,21,24)/b22-9+
InChIKeyPOWFPBFEICOPLP-LSFURLLWSA-N
MW385.39 g/mol
LogP2.29
Rot. Bonds6

About N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide

N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide (PubChem CID 162729188) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound NameN-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide
PubChem CID162729188
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC NameN-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide
SMILESC/N=C(\NOC)c1cccc(C)c1CO/N=C/C1=CC(C(F)(F)F)N(C)N1
InChIInChI=1S/C17H22F3N5O2/c1-11-6-5-7-13(16(21-2)24-26-4)14(11)10-27-22-9-12-8-15(17(18,19)20)25(3)23-12/h5-9,15,23H,10H2,1-4H3,(H,21,24)/b22-9+
InChIKeyPOWFPBFEICOPLP-LSFURLLWSA-N
XLogP2.29
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide 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

2-[[(E)-1-[2-chloro-4-(trifluoromethoxy)phenyl]ethylideneamino]oxymethyl]-N-methoxy-N',3-dimethylbenzenecarboximidamide
CID 157023822
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]acetamide
CID 170278670
methyl (2E)-2-[2-[[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 169285741
methyl (2E)-2-[2-[[(E)-[2-chloro-5-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 162441236
(2E)-2-methoxyimino-N-methyl-2-[3-methyl-2-[[(E)-(3-methylphenyl)methylideneamino]oxymethyl]phenyl]acetamide
CID 162441232
(1Z)-1-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxyimino]-1-[3-(trifluoromethyl)phenyl]propan-2-one;N-methylformamide
CID 157024450
1-methyl-4-[3-methyl-2-[[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 154038493
methyl (2E)-2-[2-[[(E)-1-(2-fluoro-6-methylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024116
methyl (2E)-2-[2-[[(E)-1-(3-tert-butylphenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024249
methyl (2E)-2-[2-[[(E)-1-[2-(1,1-difluoroethyl)-5-fluorophenyl]ethylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyiminoacetate
CID 157024413
(2E)-2-methoxyimino-2-[3-methyl-2-[[(Z)-[2-oxo-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]acetaldehyde
CID 157024229
(E)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]-N-[[2-[(Z)-N-methoxy-C-methylcarbonimidoyl]-6-methylphenyl]methoxy]ethanimine
CID 157024503

Frequently Asked Questions

What is the IUPAC name of N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide?
The IUPAC name of N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide (CID 162729188) is N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide?
The canonical SMILES for N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide is C/N=C(\NOC)c1cccc(C)c1CO/N=C/C1=CC(C(F)(F)F)N(C)N1.
What is the InChIKey of N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide?
The InChIKey is POWFPBFEICOPLP-LSFURLLWSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-11-6-5-7-13(16(21-2)24-26-4)14(11)10-27-22-9-12-8-15(17(18,19)20)25(3)23-12/h5-9,15,23H,10H2,1-4H3,(H,21,24)/b22-9+.
What are the key properties of N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide?
N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide has a molecular weight of 385.39 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-N',3-dimethyl-2-[[(E)-[2-methyl-3-(trifluoromethyl)-1,3-dihydropyrazol-5-yl]methylideneamino]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 162729188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).