1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine

C12H17F3N4 — CID 114489637

IUPAC1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine
SMILESNc1ccn(CCCN2CC=C(C(F)(F)F)CC2)n1
InChIInChI=1S/C12H17F3N4/c13-12(14,15)10-2-7-18(8-3-10)5-1-6-19-9-4-11(16)17-19/h2,4,9H,1,3,5-8H2,(H2,16,17)
InChIKeyOVVSAVCEEXKJRU-UHFFFAOYSA-N
MW274.29 g/mol
LogP2.05
Rot. Bonds4

About 1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine

1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine (PubChem CID 114489637) has the molecular formula C12H17F3N4 and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine
PubChem CID114489637
Molecular FormulaC12H17F3N4
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC Name1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine
SMILESNc1ccn(CCCN2CC=C(C(F)(F)F)CC2)n1
InChIInChI=1S/C12H17F3N4/c13-12(14,15)10-2-7-18(8-3-10)5-1-6-19-9-4-11(16)17-19/h2,4,9H,1,3,5-8H2,(H2,16,17)
InChIKeyOVVSAVCEEXKJRU-UHFFFAOYSA-N
XLogP2.05
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine?
The IUPAC name of 1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine (CID 114489637) is 1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine.
What is the SMILES notation for 1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine?
The canonical SMILES for 1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine is Nc1ccn(CCCN2CC=C(C(F)(F)F)CC2)n1.
What is the InChIKey of 1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine?
The InChIKey is OVVSAVCEEXKJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4/c13-12(14,15)10-2-7-18(8-3-10)5-1-6-19-9-4-11(16)17-19/h2,4,9H,1,3,5-8H2,(H2,16,17).
What are the key properties of 1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine?
1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine has a molecular weight of 274.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propyl]pyrazol-3-amine is sourced from PubChem (CID 114489637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).