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

C12H12F3N3 — CID 113339143

IUPAC1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCC(NCc1cc(F)c(F)c(F)c1)c1cn[nH]c1
InChIInChI=1S/C12H12F3N3/c1-7(9-5-17-18-6-9)16-4-8-2-10(13)12(15)11(14)3-8/h2-3,5-7,16H,4H2,1H3,(H,17,18)
InChIKeyVCXCKPKBLKZTBC-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.68
Rot. Bonds4

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

1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine (PubChem CID 113339143) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
PubChem CID113339143
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC Name1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
SMILESCC(NCc1cc(F)c(F)c(F)c1)c1cn[nH]c1
InChIInChI=1S/C12H12F3N3/c1-7(9-5-17-18-6-9)16-4-8-2-10(13)12(15)11(14)3-8/h2-3,5-7,16H,4H2,1H3,(H,17,18)
InChIKeyVCXCKPKBLKZTBC-UHFFFAOYSA-N
XLogP2.68
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103854966
N-(1H-pyrazol-4-ylmethyl)-1-(3,4,5-trifluorophenyl)methanamine
CID 63050204
1-(4-methylphenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 61000601
1-(3,5-dimethylphenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 78950438
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103854906
N-[1-(1H-pyrazol-4-yl)ethyl]butan-1-amine
CID 104696536
6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
CID 103855082
2,6-difluoro-4-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]phenol
CID 81349588
1-[4-(2-methylpropyl)phenyl]-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 54897141
N,N-dimethyl-4-[1-[(3,4,5-trifluorophenyl)methylamino]ethyl]benzenesulfonamide
CID 119113191
N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103855026
(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 96938323

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The IUPAC name of 1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine (CID 113339143) is 1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The canonical SMILES for 1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine is CC(NCc1cc(F)c(F)c(F)c1)c1cn[nH]c1.
What is the InChIKey of 1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
The InChIKey is VCXCKPKBLKZTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c1-7(9-5-17-18-6-9)16-4-8-2-10(13)12(15)11(14)3-8/h2-3,5-7,16H,4H2,1H3,(H,17,18).
What are the key properties of 1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine?
1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine has a molecular weight of 255.24 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-yl)-N-[(3,4,5-trifluorophenyl)methyl]ethanamine is sourced from PubChem (CID 113339143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).