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

C13H16FN3 — CID 112730059

IUPACN-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2ccc(F)cc2)cn1
InChIInChI=1S/C13H16FN3/c1-17-10-12(9-16-17)6-7-15-8-11-2-4-13(14)5-3-11/h2-5,9-10,15H,6-8H2,1H3
InChIKeyLIHMIOAZAZZDIB-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.89
Rot. Bonds5

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

N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 112730059) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID112730059
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2ccc(F)cc2)cn1
InChIInChI=1S/C13H16FN3/c1-17-10-12(9-16-17)6-7-15-8-11-2-4-13(14)5-3-11/h2-5,9-10,15H,6-8H2,1H3
InChIKeyLIHMIOAZAZZDIB-UHFFFAOYSA-N
XLogP1.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.89
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-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730093
4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
CID 61238205
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
1-(4-fluorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 22196060
N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 115526640
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80685838
5-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 80689197
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 79032760
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-pyridin-4-ylethanamine
CID 80688590
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111230418
2-(1-methylpyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 112730158

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (CID 112730059) is N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(CCNCc2ccc(F)cc2)cn1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is LIHMIOAZAZZDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-17-10-12(9-16-17)6-7-15-8-11-2-4-13(14)5-3-11/h2-5,9-10,15H,6-8H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 233.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 112730059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).