4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one

C12H17ClF3N3O2 — CID 154783239

IUPAC4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one
SMILESCCN(CCCn1ncc(OC)c(Cl)c1=O)CC(F)(F)F
InChIInChI=1S/C12H17ClF3N3O2/c1-3-18(8-12(14,15)16)5-4-6-19-11(20)10(13)9(21-2)7-17-19/h7H,3-6,8H2,1-2H3
InChIKeyJMVQRBIPXHFCEH-UHFFFAOYSA-N
MW327.73 g/mol
LogP2.18
Rot. Bonds7

About 4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one

4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one (PubChem CID 154783239) has the molecular formula C12H17ClF3N3O2 and a molecular weight of 327.73 g/mol. Its IUPAC name is 4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one
PubChem CID154783239
Molecular FormulaC12H17ClF3N3O2
Molecular Weight327.73 g/mol
Exact Mass327.10
IUPAC Name4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one
SMILESCCN(CCCn1ncc(OC)c(Cl)c1=O)CC(F)(F)F
InChIInChI=1S/C12H17ClF3N3O2/c1-3-18(8-12(14,15)16)5-4-6-19-11(20)10(13)9(21-2)7-17-19/h7H,3-6,8H2,1-2H3
InChIKeyJMVQRBIPXHFCEH-UHFFFAOYSA-N
XLogP2.18
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.73
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one?
The IUPAC name of 4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one (CID 154783239) is 4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one?
The canonical SMILES for 4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one is CCN(CCCn1ncc(OC)c(Cl)c1=O)CC(F)(F)F.
What is the InChIKey of 4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one?
The InChIKey is JMVQRBIPXHFCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClF3N3O2/c1-3-18(8-12(14,15)16)5-4-6-19-11(20)10(13)9(21-2)7-17-19/h7H,3-6,8H2,1-2H3.
What are the key properties of 4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one?
4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one has a molecular weight of 327.73 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-[ethyl(2,2,2-trifluoroethyl)amino]propyl]-5-methoxypyridazin-3-one is sourced from PubChem (CID 154783239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).