N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine

C14H16F3N3O — CID 105046966

IUPACN-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1F)c1c(OC)cnn1C
InChIInChI=1S/C14H16F3N3O/c1-4-18-13(14-10(21-3)7-19-20(14)2)8-5-6-9(15)12(17)11(8)16/h5-7,13,18H,4H2,1-3H3
InChIKeyHGAGQGJDKKJPLU-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.54
Rot. Bonds5

About N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine

N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine (PubChem CID 105046966) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
PubChem CID105046966
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC NameN-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1F)c1c(OC)cnn1C
InChIInChI=1S/C14H16F3N3O/c1-4-18-13(14-10(21-3)7-19-20(14)2)8-5-6-9(15)12(17)11(8)16/h5-7,13,18H,4H2,1-3H3
InChIKeyHGAGQGJDKKJPLU-UHFFFAOYSA-N
XLogP2.54
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.54
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 N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine (CID 105046966) is N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine is CCNC(c1ccc(F)c(F)c1F)c1c(OC)cnn1C.
What is the InChIKey of N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The InChIKey is HGAGQGJDKKJPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-4-18-13(14-10(21-3)7-19-20(14)2)8-5-6-9(15)12(17)11(8)16/h5-7,13,18H,4H2,1-3H3.
What are the key properties of N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine has a molecular weight of 299.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-1-methylpyrazol-5-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 105046966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).