3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C12H15F3N4O — CID 123499443

IUPAC3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCC=C(/C=N/C)n1cc(C(=O)NCC(F)(F)F)c(C)n1
InChIInChI=1S/C12H15F3N4O/c1-4-9(5-16-3)19-6-10(8(2)18-19)11(20)17-7-12(13,14)15/h4-6H,7H2,1-3H3,(H,17,20)/b9-4?,16-5+
InChIKeyZJHFKQLJBZBIPS-ZAGHAMSKSA-N
MW288.27 g/mol
LogP2.05
Rot. Bonds4

About 3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 123499443) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID123499443
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCC=C(/C=N/C)n1cc(C(=O)NCC(F)(F)F)c(C)n1
InChIInChI=1S/C12H15F3N4O/c1-4-9(5-16-3)19-6-10(8(2)18-19)11(20)17-7-12(13,14)15/h4-6H,7H2,1-3H3,(H,17,20)/b9-4?,16-5+
InChIKeyZJHFKQLJBZBIPS-ZAGHAMSKSA-N
XLogP2.05
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 22374064
3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 46928351
1,3-dimethyl-1H-pyrazole-4-carboxamide
CID 665356
5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carboxamide
CID 137128034
5-methyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 137128036
1H-Pyrazole-4-carboxamide, 5-cyano-1-(1,1-dimethylethyl)-N-methyl-
CID 175787
Pyrazole-3,4-dicarboxamide, 1-allyl-N,N'-dimethyl-
CID 202601
1-(2,2-difluoroethyl)-3-methyl-1H-pyrazole-4-carbaldehyde
CID 19622851
N-(3-ethoxypropyl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474450
1,5-dimethyl-N,N-dipropylpyrazole-4-carboxamide
CID 51076097
1-tert-butyl-N-[3-[methyl(propan-2-yl)amino]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51090894
N-[3-[methyl(propan-2-yl)amino]propyl]-1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 53560643

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of 3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 123499443) is 3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is CC=C(/C=N/C)n1cc(C(=O)NCC(F)(F)F)c(C)n1.
What is the InChIKey of 3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is ZJHFKQLJBZBIPS-ZAGHAMSKSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-4-9(5-16-3)19-6-10(8(2)18-19)11(20)17-7-12(13,14)15/h4-6H,7H2,1-3H3,(H,17,20)/b9-4?,16-5+.
What are the key properties of 3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 288.27 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methyliminobut-2-en-2-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 123499443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).