1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C12H15F3N4O2 — CID 70909224

IUPAC1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCNC(=O)C(C)(C)/C=C/n1ncc(C(N)=O)c1C(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c1-11(2,10(21)17-3)4-5-19-8(12(13,14)15)7(6-18-19)9(16)20/h4-6H,1-3H3,(H2,16,20)(H,17,21)/b5-4+
InChIKeyPXEYWCOOKHWJSA-SNAWJCMRSA-N
MW304.27 g/mol
LogP1.24
Rot. Bonds4

About 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 70909224) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID70909224
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCNC(=O)C(C)(C)/C=C/n1ncc(C(N)=O)c1C(F)(F)F
InChIInChI=1S/C12H15F3N4O2/c1-11(2,10(21)17-3)4-5-19-8(12(13,14)15)7(6-18-19)9(16)20/h4-6H,1-3H3,(H2,16,20)(H,17,21)/b5-4+
InChIKeyPXEYWCOOKHWJSA-SNAWJCMRSA-N
XLogP1.24
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 70909224) is 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CNC(=O)C(C)(C)/C=C/n1ncc(C(N)=O)c1C(F)(F)F.
What is the InChIKey of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PXEYWCOOKHWJSA-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-11(2,10(21)17-3)4-5-19-8(12(13,14)15)7(6-18-19)9(16)20/h4-6H,1-3H3,(H2,16,20)(H,17,21)/b5-4+.
What are the key properties of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 304.27 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 70909224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).