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

C12H17F3N4O — CID 62969113

IUPAC1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CCN(CC(F)(F)F)CC2)c1C=O
InChIInChI=1S/C12H17F3N4O/c1-9-10(7-20)11(17(2)16-9)19-5-3-18(4-6-19)8-12(13,14)15/h7H,3-6,8H2,1-2H3
InChIKeyMRMHZGXWSHWEJU-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.23
Rot. Bonds3

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

1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde (PubChem CID 62969113) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde
PubChem CID62969113
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(N2CCN(CC(F)(F)F)CC2)c1C=O
InChIInChI=1S/C12H17F3N4O/c1-9-10(7-20)11(17(2)16-9)19-5-3-18(4-6-19)8-12(13,14)15/h7H,3-6,8H2,1-2H3
InChIKeyMRMHZGXWSHWEJU-UHFFFAOYSA-N
XLogP1.23
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde (CID 62969113) is 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde is Cc1nn(C)c(N2CCN(CC(F)(F)F)CC2)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde?
The InChIKey is MRMHZGXWSHWEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-9-10(7-20)11(17(2)16-9)19-5-3-18(4-6-19)8-12(13,14)15/h7H,3-6,8H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde?
1,3-dimethyl-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazole-4-carbaldehyde has a molecular weight of 290.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 62969113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).