1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C12H19ClF3N3O — CID 103148024

IUPAC1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCn1nc(C)c(Cl)c1CC(N)CCOCC(F)(F)F
InChIInChI=1S/C12H19ClF3N3O/c1-3-19-10(11(13)8(2)18-19)6-9(17)4-5-20-7-12(14,15)16/h9H,3-7,17H2,1-2H3
InChIKeyXUPBOWCUBRAIGK-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.70
Rot. Bonds7

About 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148024) has the molecular formula C12H19ClF3N3O and a molecular weight of 313.75 g/mol. Its IUPAC name is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148024
Molecular FormulaC12H19ClF3N3O
Molecular Weight313.75 g/mol
Exact Mass313.12
IUPAC Name1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCCn1nc(C)c(Cl)c1CC(N)CCOCC(F)(F)F
InChIInChI=1S/C12H19ClF3N3O/c1-3-19-10(11(13)8(2)18-19)6-9(17)4-5-20-7-12(14,15)16/h9H,3-7,17H2,1-2H3
InChIKeyXUPBOWCUBRAIGK-UHFFFAOYSA-N
XLogP2.70
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148024) is 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is CCn1nc(C)c(Cl)c1CC(N)CCOCC(F)(F)F.
What is the InChIKey of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is XUPBOWCUBRAIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClF3N3O/c1-3-19-10(11(13)8(2)18-19)6-9(17)4-5-20-7-12(14,15)16/h9H,3-7,17H2,1-2H3.
What are the key properties of 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 313.75 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).