1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine

C14H16F3N3 — CID 79218291

IUPAC1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine
SMILESCc1nn(-c2cc(F)c(F)cc2F)c(C)c1CC(C)N
InChIInChI=1S/C14H16F3N3/c1-7(18)4-10-8(2)19-20(9(10)3)14-6-12(16)11(15)5-13(14)17/h5-7H,4,18H2,1-3H3
InChIKeyYKGRNHZTVWNVCB-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.80
Rot. Bonds3

About 1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine

1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine (PubChem CID 79218291) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine
PubChem CID79218291
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine
SMILESCc1nn(-c2cc(F)c(F)cc2F)c(C)c1CC(C)N
InChIInChI=1S/C14H16F3N3/c1-7(18)4-10-8(2)19-20(9(10)3)14-6-12(16)11(15)5-13(14)17/h5-7H,4,18H2,1-3H3
InChIKeyYKGRNHZTVWNVCB-UHFFFAOYSA-N
XLogP2.80
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine?
The IUPAC name of 1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine (CID 79218291) is 1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine.
What is the SMILES notation for 1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine?
The canonical SMILES for 1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine is Cc1nn(-c2cc(F)c(F)cc2F)c(C)c1CC(C)N.
What is the InChIKey of 1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine?
The InChIKey is YKGRNHZTVWNVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-7(18)4-10-8(2)19-20(9(10)3)14-6-12(16)11(15)5-13(14)17/h5-7H,4,18H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine?
1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine has a molecular weight of 283.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(2,4,5-trifluorophenyl)pyrazol-4-yl]propan-2-amine is sourced from PubChem (CID 79218291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).