N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine

C17H24FN3 — CID 83074881

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine
SMILESCn1cc(CNCCc2ccc(F)cc2)c(C(C)(C)C)n1
InChIInChI=1S/C17H24FN3/c1-17(2,3)16-14(12-21(4)20-16)11-19-10-9-13-5-7-15(18)8-6-13/h5-8,12,19H,9-11H2,1-4H3
InChIKeyYXFVFAJCVBJANE-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.19
Rot. Bonds5

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 83074881) has the molecular formula C17H24FN3 and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine
PubChem CID83074881
Molecular FormulaC17H24FN3
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine
SMILESCn1cc(CNCCc2ccc(F)cc2)c(C(C)(C)C)n1
InChIInChI=1S/C17H24FN3/c1-17(2,3)16-14(12-21(4)20-16)11-19-10-9-13-5-7-15(18)8-6-13/h5-8,12,19H,9-11H2,1-4H3
InChIKeyYXFVFAJCVBJANE-UHFFFAOYSA-N
XLogP3.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)methanamine
CID 83083511
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 83082881
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2,3,4-trifluoroaniline
CID 83092162
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine
CID 103887705
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine
CID 83083257
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 83074884
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
CID 83082202
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 83083255
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 115883596
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 112549095
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-pyridin-3-ylmethanamine
CID 83082450

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine (CID 83074881) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine is Cn1cc(CNCCc2ccc(F)cc2)c(C(C)(C)C)n1.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine?
The InChIKey is YXFVFAJCVBJANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3/c1-17(2,3)16-14(12-21(4)20-16)11-19-10-9-13-5-7-15(18)8-6-13/h5-8,12,19H,9-11H2,1-4H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine has a molecular weight of 289.40 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 83074881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).