3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine

C14H16F3N3S — CID 115580174

IUPAC3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESFC(F)(F)Sc1ccc(CNCCCn2cccn2)cc1
InChIInChI=1S/C14H16F3N3S/c15-14(16,17)21-13-5-3-12(4-6-13)11-18-7-1-9-20-10-2-8-19-20/h2-6,8,10,18H,1,7,9,11H2
InChIKeyLDGZWHPXWQTQFD-UHFFFAOYSA-N
MW315.36 g/mol
LogP3.67
Rot. Bonds7

About 3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine

3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 115580174) has the molecular formula C14H16F3N3S and a molecular weight of 315.36 g/mol. Its IUPAC name is 3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID115580174
Molecular FormulaC14H16F3N3S
Molecular Weight315.36 g/mol
Exact Mass315.10
IUPAC Name3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESFC(F)(F)Sc1ccc(CNCCCn2cccn2)cc1
InChIInChI=1S/C14H16F3N3S/c15-14(16,17)21-13-5-3-12(4-6-13)11-18-7-1-9-20-10-2-8-19-20/h2-6,8,10,18H,1,7,9,11H2
InChIKeyLDGZWHPXWQTQFD-UHFFFAOYSA-N
XLogP3.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-pyrazol-1-ylbutan-1-amine
CID 155449267
N-methyl-4-[(3-pyrazol-1-ylpropylamino)methyl]benzamide
CID 115592031
2-fluoro-4-[(3-pyrazol-1-ylpropylamino)methyl]benzoic acid
CID 106700408
5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
CID 115324925
N-(isoquinolin-6-ylmethyl)-3-pyrazol-1-ylpropan-1-amine
CID 107038897
2-[4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]acetamide
CID 115592036
3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine
CID 112686473
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 43590781
2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenol
CID 86812024
N-(2-phenylethyl)-3-pyrazol-1-ylpropan-1-amine
CID 112684820
N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
CID 55090515

Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine (CID 115580174) is 3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine is FC(F)(F)Sc1ccc(CNCCCn2cccn2)cc1.
What is the InChIKey of 3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is LDGZWHPXWQTQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3S/c15-14(16,17)21-13-5-3-12(4-6-13)11-18-7-1-9-20-10-2-8-19-20/h2-6,8,10,18H,1,7,9,11H2.
What are the key properties of 3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine?
3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 315.36 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-yl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115580174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).