5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one

C13H18F3N3O2 — CID 103221971

IUPAC5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESO=c1cc(NCC2CC2)cnn1CCCOCC(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)9-21-5-1-4-19-12(20)6-11(8-18-19)17-7-10-2-3-10/h6,8,10,17H,1-5,7,9H2
InChIKeyWKQIETPKDLASCM-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.03
Rot. Bonds8

About 5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one

5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (PubChem CID 103221971) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
PubChem CID103221971
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one
SMILESO=c1cc(NCC2CC2)cnn1CCCOCC(F)(F)F
InChIInChI=1S/C13H18F3N3O2/c14-13(15,16)9-21-5-1-4-19-12(20)6-11(8-18-19)17-7-10-2-3-10/h6,8,10,17H,1-5,7,9H2
InChIKeyWKQIETPKDLASCM-UHFFFAOYSA-N
XLogP2.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The IUPAC name of 5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one (CID 103221971) is 5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one.
What is the SMILES notation for 5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The canonical SMILES for 5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is O=c1cc(NCC2CC2)cnn1CCCOCC(F)(F)F.
What is the InChIKey of 5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
The InChIKey is WKQIETPKDLASCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c14-13(15,16)9-21-5-1-4-19-12(20)6-11(8-18-19)17-7-10-2-3-10/h6,8,10,17H,1-5,7,9H2.
What are the key properties of 5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one?
5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one has a molecular weight of 305.30 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylamino)-2-[3-(2,2,2-trifluoroethoxy)propyl]pyridazin-3-one is sourced from PubChem (CID 103221971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).