1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C9H14F3N3O — CID 103147973

IUPAC1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCn1cc(C(N)CCOCC(F)(F)F)cn1
InChIInChI=1S/C9H14F3N3O/c1-15-5-7(4-14-15)8(13)2-3-16-6-9(10,11)12/h4-5,8H,2-3,6,13H2,1H3
InChIKeyOHVKMUGQLLZJQC-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.39
Rot. Bonds5

About 1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103147973) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103147973
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESCn1cc(C(N)CCOCC(F)(F)F)cn1
InChIInChI=1S/C9H14F3N3O/c1-15-5-7(4-14-15)8(13)2-3-16-6-9(10,11)12/h4-5,8H,2-3,6,13H2,1H3
InChIKeyOHVKMUGQLLZJQC-UHFFFAOYSA-N
XLogP1.39
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.39
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

1-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103214712
1-(1-methylpyrazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148190
1-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethanol
CID 103216659
(3R)-3-amino-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 94420132
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148168
1-(1-ethylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103214758
1-(1-methylpyrazol-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147975
(1R)-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 93094324
(2S)-2-amino-2-(1-methylpyrazol-4-yl)ethanol
CID 93471722
1-(1-methylpyrazol-4-yl)-N'-[1-(trifluoromethyl)cyclopropyl]ethane-1,2-diamine
CID 106219202
1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148166
4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)butan-1-amine
CID 82534762

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103147973) is 1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is Cn1cc(C(N)CCOCC(F)(F)F)cn1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is OHVKMUGQLLZJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-15-5-7(4-14-15)8(13)2-3-16-6-9(10,11)12/h4-5,8H,2-3,6,13H2,1H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 237.22 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103147973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).