4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one

C13H14F3N3O — CID 79194183

IUPAC4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one
SMILESCCCn1c(C)c(N)c(=O)n1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H14F3N3O/c1-3-4-18-7(2)12(17)13(20)19(18)8-5-9(14)11(16)10(15)6-8/h5-6H,3-4,17H2,1-2H3
InChIKeySNBKRUXURVXNQA-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.36
Rot. Bonds3

About 4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one

4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one (PubChem CID 79194183) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one
PubChem CID79194183
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one
SMILESCCCn1c(C)c(N)c(=O)n1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H14F3N3O/c1-3-4-18-7(2)12(17)13(20)19(18)8-5-9(14)11(16)10(15)6-8/h5-6H,3-4,17H2,1-2H3
InChIKeySNBKRUXURVXNQA-UHFFFAOYSA-N
XLogP2.36
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one?
The IUPAC name of 4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one (CID 79194183) is 4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one.
What is the SMILES notation for 4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one?
The canonical SMILES for 4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one is CCCn1c(C)c(N)c(=O)n1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one?
The InChIKey is SNBKRUXURVXNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-3-4-18-7(2)12(17)13(20)19(18)8-5-9(14)11(16)10(15)6-8/h5-6H,3-4,17H2,1-2H3.
What are the key properties of 4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one?
4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one has a molecular weight of 285.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-1-propyl-2-(3,4,5-trifluorophenyl)pyrazol-3-one is sourced from PubChem (CID 79194183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).