3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine

C14H16F3N3 — CID 79194864

IUPAC3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine
SMILESCC(C)(C)Cc1cc(N)n(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C14H16F3N3/c1-14(2,3)7-8-4-12(18)20(19-8)9-5-10(15)13(17)11(16)6-9/h4-6H,7,18H2,1-3H3
InChIKeyHXXJSYCOBLWULD-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.46
Rot. Bonds2

About 3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine

3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine (PubChem CID 79194864) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine
PubChem CID79194864
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine
SMILESCC(C)(C)Cc1cc(N)n(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C14H16F3N3/c1-14(2,3)7-8-4-12(18)20(19-8)9-5-10(15)13(17)11(16)6-9/h4-6H,7,18H2,1-3H3
InChIKeyHXXJSYCOBLWULD-UHFFFAOYSA-N
XLogP3.46
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.46
H-Bond Donors ≤ 51
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 3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine?
The IUPAC name of 3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine (CID 79194864) is 3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine is CC(C)(C)Cc1cc(N)n(-c2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine?
The InChIKey is HXXJSYCOBLWULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-14(2,3)7-8-4-12(18)20(19-8)9-5-10(15)13(17)11(16)6-9/h4-6H,7,18H2,1-3H3.
What are the key properties of 3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine?
3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine has a molecular weight of 283.30 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-1-(3,4,5-trifluorophenyl)pyrazol-5-amine is sourced from PubChem (CID 79194864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).