(1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine

C16H20F3N3 — CID 134377719

IUPAC(1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine
SMILESCCC=C/C(=C\C=C\n1nc(C(F)(F)F)cc1C1CC1)NC
InChIInChI=1S/C16H20F3N3/c1-3-4-6-13(20-2)7-5-10-22-14(12-8-9-12)11-15(21-22)16(17,18)19/h4-7,10-12,20H,3,8-9H2,1-2H3/b6-4?,10-5+,13-7+
InChIKeyPJNIIVFUHMUUDO-ABYYNUQGSA-N
MW311.35 g/mol
LogP4.32
Rot. Bonds6

About (1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine

(1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine (PubChem CID 134377719) has the molecular formula C16H20F3N3 and a molecular weight of 311.35 g/mol. Its IUPAC name is (1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine
PubChem CID134377719
Molecular FormulaC16H20F3N3
Molecular Weight311.35 g/mol
Exact Mass311.16
IUPAC Name(1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine
SMILESCCC=C/C(=C\C=C\n1nc(C(F)(F)F)cc1C1CC1)NC
InChIInChI=1S/C16H20F3N3/c1-3-4-6-13(20-2)7-5-10-22-14(12-8-9-12)11-15(21-22)16(17,18)19/h4-7,10-12,20H,3,8-9H2,1-2H3/b6-4?,10-5+,13-7+
InChIKeyPJNIIVFUHMUUDO-ABYYNUQGSA-N
XLogP4.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine?
The IUPAC name of (1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine (CID 134377719) is (1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine.
What is the SMILES notation for (1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine?
The canonical SMILES for (1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine is CCC=C/C(=C\C=C\n1nc(C(F)(F)F)cc1C1CC1)NC.
What is the InChIKey of (1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine?
The InChIKey is PJNIIVFUHMUUDO-ABYYNUQGSA-N. The full InChI is InChI=1S/C16H20F3N3/c1-3-4-6-13(20-2)7-5-10-22-14(12-8-9-12)11-15(21-22)16(17,18)19/h4-7,10-12,20H,3,8-9H2,1-2H3/b6-4?,10-5+,13-7+.
What are the key properties of (1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine?
(1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine has a molecular weight of 311.35 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-1-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methylocta-1,3,5-trien-4-amine is sourced from PubChem (CID 134377719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).