N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine

C14H16F3N3 — CID 105146439

IUPACN-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1F)c1cc(C)nn1C
InChIInChI=1S/C14H16F3N3/c1-4-18-14(11-7-8(2)19-20(11)3)9-5-6-10(15)13(17)12(9)16/h5-7,14,18H,4H2,1-3H3
InChIKeySMPLOHHKJHIPIA-UHFFFAOYSA-N
MW283.30 g/mol
LogP2.84
Rot. Bonds4

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

N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine (PubChem CID 105146439) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
PubChem CID105146439
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC NameN-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(F)c1F)c1cc(C)nn1C
InChIInChI=1S/C14H16F3N3/c1-4-18-14(11-7-8(2)19-20(11)3)9-5-6-10(15)13(17)12(9)16/h5-7,14,18H,4H2,1-3H3
InChIKeySMPLOHHKJHIPIA-UHFFFAOYSA-N
XLogP2.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.84
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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Related Compounds

N-[(2,4-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 105143642
N-[(2,5-dichlorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 105142188
N-[(2,5-dimethylpyrazol-3-yl)-(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 105142391
N-[(5-chloro-2-methoxyphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 105140922
N-[(2,5-dimethylpyrazol-3-yl)-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 105176495
N-[(2-chlorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 105099548
N-[(2,5-dimethylpyrazol-3-yl)-(2-methoxyphenyl)methyl]ethanamine
CID 105093278
N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 107975197
N-[(3,4-difluorophenyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 62964289
N-[(4-methyl-2-pyridinyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 63840403
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
CID 106944472
N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 107561717

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine (CID 105146439) is N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine is CCNC(c1ccc(F)c(F)c1F)c1cc(C)nn1C.
What is the InChIKey of N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
The InChIKey is SMPLOHHKJHIPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-4-18-14(11-7-8(2)19-20(11)3)9-5-6-10(15)13(17)12(9)16/h5-7,14,18H,4H2,1-3H3.
What are the key properties of N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine?
N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine has a molecular weight of 283.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylpyrazol-3-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 105146439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).