N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide

C15H21F3N4O — CID 153439957

IUPACN-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide
SMILESC/C(Cn1nc(C(F)(F)F)cc1C)=N\NC(=O)C1CCCCC1
InChIInChI=1S/C15H21F3N4O/c1-10(19-20-14(23)12-6-4-3-5-7-12)9-22-11(2)8-13(21-22)15(16,17)18/h8,12H,3-7,9H2,1-2H3,(H,20,23)/b19-10+
InChIKeyWXUGEPBMIBZYJW-VXLYETTFSA-N
MW330.35 g/mol
LogP3.28
Rot. Bonds4

About N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide

N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide (PubChem CID 153439957) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide
PubChem CID153439957
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC NameN-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide
SMILESC/C(Cn1nc(C(F)(F)F)cc1C)=N\NC(=O)C1CCCCC1
InChIInChI=1S/C15H21F3N4O/c1-10(19-20-14(23)12-6-4-3-5-7-12)9-22-11(2)8-13(21-22)15(16,17)18/h8,12H,3-7,9H2,1-2H3,(H,20,23)/b19-10+
InChIKeyWXUGEPBMIBZYJW-VXLYETTFSA-N
XLogP3.28
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.28
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 N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide?
The IUPAC name of N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide (CID 153439957) is N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide.
What is the SMILES notation for N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide?
The canonical SMILES for N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide is C/C(Cn1nc(C(F)(F)F)cc1C)=N\NC(=O)C1CCCCC1.
What is the InChIKey of N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide?
The InChIKey is WXUGEPBMIBZYJW-VXLYETTFSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-10(19-20-14(23)12-6-4-3-5-7-12)9-22-11(2)8-13(21-22)15(16,17)18/h8,12H,3-7,9H2,1-2H3,(H,20,23)/b19-10+.
What are the key properties of N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide?
N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide has a molecular weight of 330.35 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylideneamino]cyclohexanecarboxamide is sourced from PubChem (CID 153439957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).