1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine

C9H14F3N3O — CID 122171368

IUPAC1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine
SMILESCCn1nc(N)cc1COCCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-2-15-7(5-8(13)14-15)6-16-4-3-9(10,11)12/h5H,2-4,6H2,1H3,(H2,13,14)
InChIKeyCCJCJSPYSTUNLO-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.95
Rot. Bonds5

About 1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine

1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine (PubChem CID 122171368) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine
PubChem CID122171368
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine
SMILESCCn1nc(N)cc1COCCC(F)(F)F
InChIInChI=1S/C9H14F3N3O/c1-2-15-7(5-8(13)14-15)6-16-4-3-9(10,11)12/h5H,2-4,6H2,1H3,(H2,13,14)
InChIKeyCCJCJSPYSTUNLO-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
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-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine?
The IUPAC name of 1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine (CID 122171368) is 1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine.
What is the SMILES notation for 1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine?
The canonical SMILES for 1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine is CCn1nc(N)cc1COCCC(F)(F)F.
What is the InChIKey of 1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine?
The InChIKey is CCJCJSPYSTUNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-2-15-7(5-8(13)14-15)6-16-4-3-9(10,11)12/h5H,2-4,6H2,1H3,(H2,13,14).
What are the key properties of 1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine?
1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine has a molecular weight of 237.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(3,3,3-trifluoropropoxymethyl)pyrazol-3-amine is sourced from PubChem (CID 122171368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).