4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine

C9H14F3N3 — CID 139944590

IUPAC4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
SMILESCc1cc(C(F)(F)F)nn1CCCCN
InChIInChI=1S/C9H14F3N3/c1-7-6-8(9(10,11)12)14-15(7)5-3-2-4-13/h6H,2-5,13H2,1H3
InChIKeyOLWHYHGYKJXPAE-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.95
Rot. Bonds4

About 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine

4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine (PubChem CID 139944590) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
PubChem CID139944590
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
SMILESCc1cc(C(F)(F)F)nn1CCCCN
InChIInChI=1S/C9H14F3N3/c1-7-6-8(9(10,11)12)14-15(7)5-3-2-4-13/h6H,2-5,13H2,1H3
InChIKeyOLWHYHGYKJXPAE-UHFFFAOYSA-N
XLogP1.95
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 25247509
3-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypropan-1-amine
CID 46735267
1-(4-chlorophenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19333992
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopentanecarboxamide
CID 35290168
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide
CID 22207672
2,3,5,6-tetramethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207668
4-bromo-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
CID 22207644
N-(2-hydroxyethyl)-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566161
2-methyl-5-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazole
CID 19550755
(1R,2S,3S,4R)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propylcarbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124719713
1,3,5-trimethyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]pyrazole-4-sulfonamide
CID 22207674
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide
CID 2225442

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine?
The IUPAC name of 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine (CID 139944590) is 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine.
What is the SMILES notation for 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine?
The canonical SMILES for 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine is Cc1cc(C(F)(F)F)nn1CCCCN.
What is the InChIKey of 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine?
The InChIKey is OLWHYHGYKJXPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-7-6-8(9(10,11)12)14-15(7)5-3-2-4-13/h6H,2-5,13H2,1H3.
What are the key properties of 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine?
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine has a molecular weight of 221.23 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine is sourced from PubChem (CID 139944590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).