N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine

C13H23F3N4O — CID 63071495

IUPACN-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCCN(CC(F)(F)F)c1c(CNCCOC)c(C)nn1C
InChIInChI=1S/C13H23F3N4O/c1-5-20(9-13(14,15)16)12-11(8-17-6-7-21-4)10(2)18-19(12)3/h17H,5-9H2,1-4H3
InChIKeyJJZLCTTYKMXBHS-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.85
Rot. Bonds8

About N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine

N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine (PubChem CID 63071495) has the molecular formula C13H23F3N4O and a molecular weight of 308.35 g/mol. Its IUPAC name is N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine.

Molecular Properties

Compound NameN-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
PubChem CID63071495
Molecular FormulaC13H23F3N4O
Molecular Weight308.35 g/mol
Exact Mass308.18
IUPAC NameN-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine
SMILESCCN(CC(F)(F)F)c1c(CNCCOC)c(C)nn1C
InChIInChI=1S/C13H23F3N4O/c1-5-20(9-13(14,15)16)12-11(8-17-6-7-21-4)10(2)18-19(12)3/h17H,5-9H2,1-4H3
InChIKeyJJZLCTTYKMXBHS-UHFFFAOYSA-N
XLogP1.85
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
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 N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The IUPAC name of N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine (CID 63071495) is N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine.
What is the SMILES notation for N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The canonical SMILES for N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine is CCN(CC(F)(F)F)c1c(CNCCOC)c(C)nn1C.
What is the InChIKey of N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
The InChIKey is JJZLCTTYKMXBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O/c1-5-20(9-13(14,15)16)12-11(8-17-6-7-21-4)10(2)18-19(12)3/h17H,5-9H2,1-4H3.
What are the key properties of N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine?
N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine has a molecular weight of 308.35 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(2-methoxyethylamino)methyl]-1,3-dimethyl-N-(2,2,2-trifluoroethyl)pyrazol-5-amine is sourced from PubChem (CID 63071495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).