1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine

C11H18F3N3 — CID 62730420

IUPAC1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C11H18F3N3/c1-4-9(15)5-10-7(2)16-17(8(10)3)6-11(12,13)14/h9H,4-6,15H2,1-3H3
InChIKeySYGSHVBPEOSLCB-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.34
Rot. Bonds4

About 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine

1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine (PubChem CID 62730420) has the molecular formula C11H18F3N3 and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine
PubChem CID62730420
Molecular FormulaC11H18F3N3
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC Name1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C11H18F3N3/c1-4-9(15)5-10-7(2)16-17(8(10)3)6-11(12,13)14/h9H,4-6,15H2,1-3H3
InChIKeySYGSHVBPEOSLCB-UHFFFAOYSA-N
XLogP2.34
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine (CID 62730420) is 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(CC(F)(F)F)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine?
The InChIKey is SYGSHVBPEOSLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3/c1-4-9(15)5-10-7(2)16-17(8(10)3)6-11(12,13)14/h9H,4-6,15H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine?
1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine has a molecular weight of 249.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 62730420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).