5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

C12H16ClF3N4O — CID 114447142

IUPAC5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(N)C1CCN(c2cnn(CC(F)(F)F)c(=O)c2Cl)C1
InChIInChI=1S/C12H16ClF3N4O/c1-7(17)8-2-3-19(5-8)9-4-18-20(6-12(14,15)16)11(21)10(9)13/h4,7-8H,2-3,5-6,17H2,1H3
InChIKeyJVRTWEQCFBZURA-UHFFFAOYSA-N
MW324.73 g/mol
LogP1.63
Rot. Bonds3

About 5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one

5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (PubChem CID 114447142) has the molecular formula C12H16ClF3N4O and a molecular weight of 324.73 g/mol. Its IUPAC name is 5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
PubChem CID114447142
Molecular FormulaC12H16ClF3N4O
Molecular Weight324.73 g/mol
Exact Mass324.10
IUPAC Name5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one
SMILESCC(N)C1CCN(c2cnn(CC(F)(F)F)c(=O)c2Cl)C1
InChIInChI=1S/C12H16ClF3N4O/c1-7(17)8-2-3-19(5-8)9-4-18-20(6-12(14,15)16)11(21)10(9)13/h4,7-8H,2-3,5-6,17H2,1H3
InChIKeyJVRTWEQCFBZURA-UHFFFAOYSA-N
XLogP1.63
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The IUPAC name of 5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one (CID 114447142) is 5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one.
What is the SMILES notation for 5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The canonical SMILES for 5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is CC(N)C1CCN(c2cnn(CC(F)(F)F)c(=O)c2Cl)C1.
What is the InChIKey of 5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
The InChIKey is JVRTWEQCFBZURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N4O/c1-7(17)8-2-3-19(5-8)9-4-18-20(6-12(14,15)16)11(21)10(9)13/h4,7-8H,2-3,5-6,17H2,1H3.
What are the key properties of 5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one?
5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one has a molecular weight of 324.73 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-(2,2,2-trifluoroethyl)pyridazin-3-one is sourced from PubChem (CID 114447142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).