1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

C12H19ClF3N3O — CID 103148430

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCNC(CCOCC(F)(F)F)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C12H19ClF3N3O/c1-8-10(11(13)19(3)18-8)6-9(17-2)4-5-20-7-12(14,15)16/h9,17H,4-7H2,1-3H3
InChIKeyQYDDACUBRBZFKI-UHFFFAOYSA-N
MW313.75 g/mol
LogP2.48
Rot. Bonds7

About 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148430) has the molecular formula C12H19ClF3N3O and a molecular weight of 313.75 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148430
Molecular FormulaC12H19ClF3N3O
Molecular Weight313.75 g/mol
Exact Mass313.12
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESCNC(CCOCC(F)(F)F)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C12H19ClF3N3O/c1-8-10(11(13)19(3)18-8)6-9(17-2)4-5-20-7-12(14,15)16/h9,17H,4-7H2,1-3H3
InChIKeyQYDDACUBRBZFKI-UHFFFAOYSA-N
XLogP2.48
TPSA39.08 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 ≤ 52.48
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-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148430) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is CNC(CCOCC(F)(F)F)Cc1c(C)nn(C)c1Cl.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is QYDDACUBRBZFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClF3N3O/c1-8-10(11(13)19(3)18-8)6-9(17-2)4-5-20-7-12(14,15)16/h9,17H,4-7H2,1-3H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 313.75 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).