5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine

C14H14F3N3O — CID 171806921

IUPAC5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine
SMILESNc1n[nH]c(C2CCCCO2)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H14F3N3O/c15-8-5-7(6-9(16)12(8)17)11-13(19-20-14(11)18)10-3-1-2-4-21-10/h5-6,10H,1-4H2,(H3,18,19,20)
InChIKeyCEWZJQOPDDZSHR-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.32
Rot. Bonds2

About 5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine

5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine (PubChem CID 171806921) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine
PubChem CID171806921
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine
SMILESNc1n[nH]c(C2CCCCO2)c1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H14F3N3O/c15-8-5-7(6-9(16)12(8)17)11-13(19-20-14(11)18)10-3-1-2-4-21-10/h5-6,10H,1-4H2,(H3,18,19,20)
InChIKeyCEWZJQOPDDZSHR-UHFFFAOYSA-N
XLogP3.32
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine (CID 171806921) is 5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine is Nc1n[nH]c(C2CCCCO2)c1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine?
The InChIKey is CEWZJQOPDDZSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c15-8-5-7(6-9(16)12(8)17)11-13(19-20-14(11)18)10-3-1-2-4-21-10/h5-6,10H,1-4H2,(H3,18,19,20).
What are the key properties of 5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine?
5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine has a molecular weight of 297.28 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-2-yl)-4-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 171806921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).