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

C12H20F3N3 — CID 64565755

IUPAC1-[3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(CCC(F)(F)F)c1C
InChIInChI=1S/C12H20F3N3/c1-4-10(16)7-11-8(2)17-18(9(11)3)6-5-12(13,14)15/h10H,4-7,16H2,1-3H3
InChIKeyPQVNYPVBEZAPCW-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.73
Rot. Bonds5

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

1-[3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine (PubChem CID 64565755) has the molecular formula C12H20F3N3 and a molecular weight of 263.31 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine
PubChem CID64565755
Molecular FormulaC12H20F3N3
Molecular Weight263.31 g/mol
Exact Mass263.16
IUPAC Name1-[3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(CCC(F)(F)F)c1C
InChIInChI=1S/C12H20F3N3/c1-4-10(16)7-11-8(2)17-18(9(11)3)6-5-12(13,14)15/h10H,4-7,16H2,1-3H3
InChIKeyPQVNYPVBEZAPCW-UHFFFAOYSA-N
XLogP2.73
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.73
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-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine (CID 64565755) is 1-[3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(CCC(F)(F)F)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine?
The InChIKey is PQVNYPVBEZAPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3/c1-4-10(16)7-11-8(2)17-18(9(11)3)6-5-12(13,14)15/h10H,4-7,16H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine?
1-[3,5-dimethyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine has a molecular weight of 263.31 g/mol, XLogP of 2.73, 5 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-(3,3,3-trifluoropropyl)pyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 64565755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).