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

C12H14F3N3O3 — CID 59495863

IUPAC1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-11(2,10(21)16-3)4-5-18-8(12(13,14)15)7(6-17-18)9(19)20/h4-6H,1-3H3,(H,16,21)(H,19,20)/b5-4+
InChIKeyIKPJFTGZEHLSDH-SNAWJCMRSA-N
MW305.26 g/mol
LogP1.84
Rot. Bonds4

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

1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 59495863) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID59495863
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCNC(=O)C(C)(C)/C=C/n1ncc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C12H14F3N3O3/c1-11(2,10(21)16-3)4-5-18-8(12(13,14)15)7(6-17-18)9(19)20/h4-6H,1-3H3,(H,16,21)(H,19,20)/b5-4+
InChIKeyIKPJFTGZEHLSDH-SNAWJCMRSA-N
XLogP1.84
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.84
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-carboxylic acid?
The IUPAC name of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 59495863) is 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CNC(=O)C(C)(C)/C=C/n1ncc(C(=O)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-carboxylic acid?
The InChIKey is IKPJFTGZEHLSDH-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-11(2,10(21)16-3)4-5-18-8(12(13,14)15)7(6-17-18)9(19)20/h4-6H,1-3H3,(H,16,21)(H,19,20)/b5-4+.
What are the key properties of 1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[(E)-3,3-dimethyl-4-(methylamino)-4-oxobut-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.84, 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-carboxylic acid is sourced from PubChem (CID 59495863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).