(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine

C15H18F3N3 — CID 99948566

IUPAC(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine
SMILESCc1n[nH]c(C)c1[C@H](C)N(C)Cc1c(F)ccc(F)c1F
InChIInChI=1S/C15H18F3N3/c1-8-14(9(2)20-19-8)10(3)21(4)7-11-12(16)5-6-13(17)15(11)18/h5-6,10H,7H2,1-4H3,(H,19,20)/t10-/m0/s1
InChIKeyIHSNSLZIDQEPSS-JTQLQIEISA-N
MW297.32 g/mol
LogP3.64
Rot. Bonds4

About (1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine

(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine (PubChem CID 99948566) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is (1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine
PubChem CID99948566
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine
SMILESCc1n[nH]c(C)c1[C@H](C)N(C)Cc1c(F)ccc(F)c1F
InChIInChI=1S/C15H18F3N3/c1-8-14(9(2)20-19-8)10(3)21(4)7-11-12(16)5-6-13(17)15(11)18/h5-6,10H,7H2,1-4H3,(H,19,20)/t10-/m0/s1
InChIKeyIHSNSLZIDQEPSS-JTQLQIEISA-N
XLogP3.64
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine (CID 99948566) is (1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine is Cc1n[nH]c(C)c1[C@H](C)N(C)Cc1c(F)ccc(F)c1F.
What is the InChIKey of (1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine?
The InChIKey is IHSNSLZIDQEPSS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18F3N3/c1-8-14(9(2)20-19-8)10(3)21(4)7-11-12(16)5-6-13(17)15(11)18/h5-6,10H,7H2,1-4H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine?
(1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine has a molecular weight of 297.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2,3,6-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 99948566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).