1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine

C14H24F3N3O — CID 62731731

IUPAC1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1c(C)nn(CCCOCC(F)(F)F)c1C
InChIInChI=1S/C14H24F3N3O/c1-5-18-10(2)13-11(3)19-20(12(13)4)7-6-8-21-9-14(15,16)17/h10,18H,5-9H2,1-4H3
InChIKeyGQDCRORSHJOPIW-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.14
Rot. Bonds8

About 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine

1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine (PubChem CID 62731731) has the molecular formula C14H24F3N3O and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine
PubChem CID62731731
Molecular FormulaC14H24F3N3O
Molecular Weight307.36 g/mol
Exact Mass307.19
IUPAC Name1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1c(C)nn(CCCOCC(F)(F)F)c1C
InChIInChI=1S/C14H24F3N3O/c1-5-18-10(2)13-11(3)19-20(12(13)4)7-6-8-21-9-14(15,16)17/h10,18H,5-9H2,1-4H3
InChIKeyGQDCRORSHJOPIW-UHFFFAOYSA-N
XLogP3.14
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine?
The IUPAC name of 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine (CID 62731731) is 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine is CCNC(C)c1c(C)nn(CCCOCC(F)(F)F)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine?
The InChIKey is GQDCRORSHJOPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O/c1-5-18-10(2)13-11(3)19-20(12(13)4)7-6-8-21-9-14(15,16)17/h10,18H,5-9H2,1-4H3.
What are the key properties of 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine?
1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine has a molecular weight of 307.36 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 62731731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).