4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine

C10H15F3IN3 — CID 116535097

IUPAC4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine
SMILESCc1nn(C(C)CCCC(F)(F)F)c(N)c1I
InChIInChI=1S/C10H15F3IN3/c1-6(4-3-5-10(11,12)13)17-9(15)8(14)7(2)16-17/h6H,3-5,15H2,1-2H3
InChIKeyFNHMLCIJFOJGHI-UHFFFAOYSA-N
MW361.15 g/mol
LogP3.67
Rot. Bonds4

About 4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine

4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine (PubChem CID 116535097) has the molecular formula C10H15F3IN3 and a molecular weight of 361.15 g/mol. Its IUPAC name is 4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine.

Molecular Properties

Compound Name4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine
PubChem CID116535097
Molecular FormulaC10H15F3IN3
Molecular Weight361.15 g/mol
Exact Mass361.03
IUPAC Name4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine
SMILESCc1nn(C(C)CCCC(F)(F)F)c(N)c1I
InChIInChI=1S/C10H15F3IN3/c1-6(4-3-5-10(11,12)13)17-9(15)8(14)7(2)16-17/h6H,3-5,15H2,1-2H3
InChIKeyFNHMLCIJFOJGHI-UHFFFAOYSA-N
XLogP3.67
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.15
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine?
The IUPAC name of 4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine (CID 116535097) is 4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine.
What is the SMILES notation for 4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine?
The canonical SMILES for 4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine is Cc1nn(C(C)CCCC(F)(F)F)c(N)c1I.
What is the InChIKey of 4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine?
The InChIKey is FNHMLCIJFOJGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3IN3/c1-6(4-3-5-10(11,12)13)17-9(15)8(14)7(2)16-17/h6H,3-5,15H2,1-2H3.
What are the key properties of 4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine?
4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine has a molecular weight of 361.15 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-methyl-1-(6,6,6-trifluorohexan-2-yl)pyrazol-5-amine is sourced from PubChem (CID 116535097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).