1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine

C9H14F3N3O — CID 79770928

IUPAC1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine
SMILESCn1cc(NCCCOCC(F)(F)F)cn1
InChIInChI=1S/C9H14F3N3O/c1-15-6-8(5-14-15)13-3-2-4-16-7-9(10,11)12/h5-6,13H,2-4,7H2,1H3
InChIKeyWZOHQHRKRYJIPI-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.80
Rot. Bonds6

About 1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine

1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine (PubChem CID 79770928) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine
PubChem CID79770928
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine
SMILESCn1cc(NCCCOCC(F)(F)F)cn1
InChIInChI=1S/C9H14F3N3O/c1-15-6-8(5-14-15)13-3-2-4-16-7-9(10,11)12/h5-6,13H,2-4,7H2,1H3
InChIKeyWZOHQHRKRYJIPI-UHFFFAOYSA-N
XLogP1.80
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.80
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-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine?
The IUPAC name of 1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine (CID 79770928) is 1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine.
What is the SMILES notation for 1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine?
The canonical SMILES for 1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine is Cn1cc(NCCCOCC(F)(F)F)cn1.
What is the InChIKey of 1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine?
The InChIKey is WZOHQHRKRYJIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-15-6-8(5-14-15)13-3-2-4-16-7-9(10,11)12/h5-6,13H,2-4,7H2,1H3.
What are the key properties of 1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine?
1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine has a molecular weight of 237.22 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrazol-4-amine is sourced from PubChem (CID 79770928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).