3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C12H16F3N5O — CID 84591740

IUPAC3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cccnn2)CCN1CC(F)(F)F
InChIInChI=1S/C12H16F3N5O/c1-9-7-19(5-6-20(9)8-12(13,14)15)11(21)17-10-3-2-4-16-18-10/h2-4,9H,5-8H2,1H3,(H,17,18,21)
InChIKeyBXIXQABDLCWKRH-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.58
Rot. Bonds2

About 3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 84591740) has the molecular formula C12H16F3N5O and a molecular weight of 303.29 g/mol. Its IUPAC name is 3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID84591740
Molecular FormulaC12H16F3N5O
Molecular Weight303.29 g/mol
Exact Mass303.13
IUPAC Name3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)Nc2cccnn2)CCN1CC(F)(F)F
InChIInChI=1S/C12H16F3N5O/c1-9-7-19(5-6-20(9)8-12(13,14)15)11(21)17-10-3-2-4-16-18-10/h2-4,9H,5-8H2,1H3,(H,17,18,21)
InChIKeyBXIXQABDLCWKRH-UHFFFAOYSA-N
XLogP1.58
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of 3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 84591740) is 3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CC1CN(C(=O)Nc2cccnn2)CCN1CC(F)(F)F.
What is the InChIKey of 3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is BXIXQABDLCWKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O/c1-9-7-19(5-6-20(9)8-12(13,14)15)11(21)17-10-3-2-4-16-18-10/h2-4,9H,5-8H2,1H3,(H,17,18,21).
What are the key properties of 3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 303.29 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-pyridazin-3-yl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 84591740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).