ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C22H23F3N4O2 — CID 142109319

IUPACethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC.CO/N=C/c1ccc(-c2ccccc2NC(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4O2.C2H6/c1-27-12-16(18(26-27)20(21,22)23)19(28)25-17-6-4-3-5-15(17)14-9-7-13(8-10-14)11-24-29-2;1-2/h3-12H,1-2H3,(H,25,28);1-2H3/b24-11+;
InChIKeyMPHSJVUCBJDKQK-IQIGYLCLSA-N
MW432.45 g/mol
LogP5.36
Rot. Bonds5

About ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 142109319) has the molecular formula C22H23F3N4O2 and a molecular weight of 432.45 g/mol. Its IUPAC name is ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Nameethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID142109319
Molecular FormulaC22H23F3N4O2
Molecular Weight432.45 g/mol
Exact Mass432.18
IUPAC Nameethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC.CO/N=C/c1ccc(-c2ccccc2NC(=O)c2cn(C)nc2C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4O2.C2H6/c1-27-12-16(18(26-27)20(21,22)23)19(28)25-17-6-4-3-5-15(17)14-9-7-13(8-10-14)11-24-29-2;1-2/h3-12H,1-2H3,(H,25,28);1-2H3/b24-11+;
InChIKeyMPHSJVUCBJDKQK-IQIGYLCLSA-N
XLogP5.36
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[2-(3-methylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 150231794
1,3-dimethyl-N-[2-[4-[(Z)-propoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide
CID 142109331
N-[4-fluoro-2-(4-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66917224
N-[2-(5-chloro-2-fluorophenyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 68915098
3-[dichloro(fluoro)methyl]-N-[2-(3,4-dichlorophenyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 67374092
1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 59559824
N-(2-fluoro-4-phenylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 166193265
1-methyl-N-[2-(C-methyl-N-phenoxycarbonimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 72611272
N-[2-(2-bromophenoxy)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 132576443
N-[2-(4-acetylphenyl)-4-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 21084524
N-[2-(hydroxymethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide;2-iodopropane;1-methyl-N-[2-(propan-2-yloxymethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 161349941
N-[2-(4-chlorophenyl)-6-fluorophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 138694028

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 142109319) is ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CC.CO/N=C/c1ccc(-c2ccccc2NC(=O)c2cn(C)nc2C(F)(F)F)cc1.
What is the InChIKey of ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is MPHSJVUCBJDKQK-IQIGYLCLSA-N. The full InChI is InChI=1S/C20H17F3N4O2.C2H6/c1-27-12-16(18(26-27)20(21,22)23)19(28)25-17-6-4-3-5-15(17)14-9-7-13(8-10-14)11-24-29-2;1-2/h3-12H,1-2H3,(H,25,28);1-2H3/b24-11+;.
What are the key properties of ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 432.45 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[4-[(E)-methoxyiminomethyl]phenyl]phenyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 142109319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).