1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine

C10H17F3N4O — CID 66897370

IUPAC1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine
SMILESCCCCCCn1nc(OC(F)(F)F)c(N)c1N
InChIInChI=1S/C10H17F3N4O/c1-2-3-4-5-6-17-8(15)7(14)9(16-17)18-10(11,12)13/h2-6,14-15H2,1H3
InChIKeyUBRMTBZYJPTLPK-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.53
Rot. Bonds6

About 1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine

1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine (PubChem CID 66897370) has the molecular formula C10H17F3N4O and a molecular weight of 266.27 g/mol. Its IUPAC name is 1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine.

Molecular Properties

Compound Name1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine
PubChem CID66897370
Molecular FormulaC10H17F3N4O
Molecular Weight266.27 g/mol
Exact Mass266.14
IUPAC Name1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine
SMILESCCCCCCn1nc(OC(F)(F)F)c(N)c1N
InChIInChI=1S/C10H17F3N4O/c1-2-3-4-5-6-17-8(15)7(14)9(16-17)18-10(11,12)13/h2-6,14-15H2,1H3
InChIKeyUBRMTBZYJPTLPK-UHFFFAOYSA-N
XLogP2.53
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine?
The IUPAC name of 1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine (CID 66897370) is 1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine.
What is the SMILES notation for 1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine?
The canonical SMILES for 1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine is CCCCCCn1nc(OC(F)(F)F)c(N)c1N.
What is the InChIKey of 1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine?
The InChIKey is UBRMTBZYJPTLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4O/c1-2-3-4-5-6-17-8(15)7(14)9(16-17)18-10(11,12)13/h2-6,14-15H2,1H3.
What are the key properties of 1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine?
1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine has a molecular weight of 266.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-(trifluoromethoxy)pyrazole-4,5-diamine is sourced from PubChem (CID 66897370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).