1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine

C11H19F2N3 — CID 62731493

IUPAC1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(CC(F)F)c1C
InChIInChI=1S/C11H19F2N3/c1-4-9(14)5-10-7(2)15-16(8(10)3)6-11(12)13/h9,11H,4-6,14H2,1-3H3
InChIKeyZWSOPXLCHUFVEC-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.04
Rot. Bonds5

About 1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine

1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine (PubChem CID 62731493) has the molecular formula C11H19F2N3 and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
PubChem CID62731493
Molecular FormulaC11H19F2N3
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(CC(F)F)c1C
InChIInChI=1S/C11H19F2N3/c1-4-9(14)5-10-7(2)15-16(8(10)3)6-11(12)13/h9,11H,4-6,14H2,1-3H3
InChIKeyZWSOPXLCHUFVEC-UHFFFAOYSA-N
XLogP2.04
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine (CID 62731493) is 1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(CC(F)F)c1C.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The InChIKey is ZWSOPXLCHUFVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N3/c1-4-9(14)5-10-7(2)15-16(8(10)3)6-11(12)13/h9,11H,4-6,14H2,1-3H3.
What are the key properties of 1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine?
1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine has a molecular weight of 231.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 62731493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).