1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine

C10H16F3N3O — CID 82789571

IUPAC1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOCCCC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3O/c11-10(12,13)4-1-7-17-8-2-5-16-6-3-9(14)15-16/h3,6H,1-2,4-5,7-8H2,(H2,14,15)
InChIKeyGPXDUQAEBKDFQG-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.21
Rot. Bonds7

About 1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine

1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine (PubChem CID 82789571) has the molecular formula C10H16F3N3O and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine
PubChem CID82789571
Molecular FormulaC10H16F3N3O
Molecular Weight251.25 g/mol
Exact Mass251.12
IUPAC Name1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine
SMILESNc1ccn(CCCOCCCC(F)(F)F)n1
InChIInChI=1S/C10H16F3N3O/c11-10(12,13)4-1-7-17-8-2-5-16-6-3-9(14)15-16/h3,6H,1-2,4-5,7-8H2,(H2,14,15)
InChIKeyGPXDUQAEBKDFQG-UHFFFAOYSA-N
XLogP2.21
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Amino-1H-pyrazol-1-yl)ethan-1-ol
CID 21279853
1-(2-methoxyethyl)-1H-pyrazol-3-amine
CID 45116728
1-(2-(morpholin-4-yl)ethyl)-1H-pyrazol-3-amine
CID 50989708
1-((oxolan-3-yl)methyl)-1H-pyrazol-5-amine
CID 16783657
1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-amine
CID 19576777
1-(2,2-difluoroethyl)-1H-pyrazol-3-amine
CID 19622830
1-(3,3,3-trifluoropropyl)-1H-pyrazol-3-amine
CID 50896592
3-(3-amino-1H-pyrazol-1-yl)propan-1-ol
CID 50989707
1-(difluoromethyl)-1H-pyrazol-3-amine hydrochloride
CID 53629698
1-((oxolan-3-yl)methyl)-1H-pyrazol-3-amine
CID 61312633
1-[(Oxan-4-yl)methyl]-1H-pyrazol-3-amine
CID 62385497
1-[3-(morpholin-4-yl)propyl]-1H-pyrazol-3-amine
CID 63310505

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine?
The IUPAC name of 1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine (CID 82789571) is 1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine is Nc1ccn(CCCOCCCC(F)(F)F)n1.
What is the InChIKey of 1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine?
The InChIKey is GPXDUQAEBKDFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O/c11-10(12,13)4-1-7-17-8-2-5-16-6-3-9(14)15-16/h3,6H,1-2,4-5,7-8H2,(H2,14,15).
What are the key properties of 1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine?
1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine has a molecular weight of 251.25 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4,4-trifluorobutoxy)propyl]pyrazol-3-amine is sourced from PubChem (CID 82789571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).