4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide

C12H16ClF3N4O — CID 40609521

IUPAC4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESC/C(CC(C)C)=N\NC(=O)c1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C12H16ClF3N4O/c1-6(2)5-7(3)17-18-11(21)9-8(13)10(12(14,15)16)20(4)19-9/h6H,5H2,1-4H3,(H,18,21)/b17-7+
InChIKeyLWUIPCHJYHMVJW-REZTVBANSA-N
MW324.73 g/mol
LogP3.24
Rot. Bonds4

About 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide

4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 40609521) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID40609521
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESC/C(CC(C)C)=N\NC(=O)c1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C12H16ClF3N4O/c1-6(2)5-7(3)17-18-11(21)9-8(13)10(12(14,15)16)20(4)19-9/h6H,5H2,1-4H3,(H,18,21)/b17-7+
InChIKeyLWUIPCHJYHMVJW-REZTVBANSA-N
XLogP3.24
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 40609521) is 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide is C/C(CC(C)C)=N\NC(=O)c1nn(C)c(C(F)(F)F)c1Cl.
What is the InChIKey of 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is LWUIPCHJYHMVJW-REZTVBANSA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c1-6(2)5-7(3)17-18-11(21)9-8(13)10(12(14,15)16)20(4)19-9/h6H,5H2,1-4H3,(H,18,21)/b17-7+.
What are the key properties of 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 324.73 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[(E)-4-methylpentan-2-ylideneamino]-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 40609521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).