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

C15H18F3N3 — CID 79204319

IUPACN-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCc1nn(-c2cc(F)c(F)c(F)c2)c(C)c1CNC(C)C
InChIInChI=1S/C15H18F3N3/c1-8(2)19-7-12-9(3)20-21(10(12)4)11-5-13(16)15(18)14(17)6-11/h5-6,8,19H,7H2,1-4H3
InChIKeyIULZZSRGEGAITL-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.40
Rot. Bonds4

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

N-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 79204319) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is N-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine
PubChem CID79204319
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC NameN-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCc1nn(-c2cc(F)c(F)c(F)c2)c(C)c1CNC(C)C
InChIInChI=1S/C15H18F3N3/c1-8(2)19-7-12-9(3)20-21(10(12)4)11-5-13(16)15(18)14(17)6-11/h5-6,8,19H,7H2,1-4H3
InChIKeyIULZZSRGEGAITL-UHFFFAOYSA-N
XLogP3.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.40
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 N-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine (CID 79204319) is N-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine is Cc1nn(-c2cc(F)c(F)c(F)c2)c(C)c1CNC(C)C.
What is the InChIKey of N-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is IULZZSRGEGAITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-8(2)19-7-12-9(3)20-21(10(12)4)11-5-13(16)15(18)14(17)6-11/h5-6,8,19H,7H2,1-4H3.
What are the key properties of N-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine?
N-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 297.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dimethyl-1-(3,4,5-trifluorophenyl)pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 79204319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).