1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide

C12H19F3N6 — CID 63751705

IUPAC1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N6/c1-8-9(10(16)17)11(19(2)18-8)21-5-3-20(4-6-21)7-12(13,14)15/h3-7H2,1-2H3,(H3,16,17)
InChIKeyWLQBPXGFACVQDN-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.70
Rot. Bonds3

About 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide

1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide (PubChem CID 63751705) has the molecular formula C12H19F3N6 and a molecular weight of 304.32 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide
PubChem CID63751705
Molecular FormulaC12H19F3N6
Molecular Weight304.32 g/mol
Exact Mass304.16
IUPAC Name1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H19F3N6/c1-8-9(10(16)17)11(19(2)18-8)21-5-3-20(4-6-21)7-12(13,14)15/h3-7H2,1-2H3,(H3,16,17)
InChIKeyWLQBPXGFACVQDN-UHFFFAOYSA-N
XLogP0.70
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide?
The IUPAC name of 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide (CID 63751705) is 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide.
What is the SMILES notation for 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide?
The canonical SMILES for 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide?
The InChIKey is WLQBPXGFACVQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N6/c1-8-9(10(16)17)11(19(2)18-8)21-5-3-20(4-6-21)7-12(13,14)15/h3-7H2,1-2H3,(H3,16,17).
What are the key properties of 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide?
1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide has a molecular weight of 304.32 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carboximidamide is sourced from PubChem (CID 63751705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).