(1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine

C15H19ClFN3 — CID 81365053

IUPAC(1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCCc1nn(C)c(CN[C@@H](C)c2cccc(F)c2)c1Cl
InChIInChI=1S/C15H19ClFN3/c1-4-13-15(16)14(20(3)19-13)9-18-10(2)11-6-5-7-12(17)8-11/h5-8,10,18H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyLBUFVJBGZWULBS-JTQLQIEISA-N
MW295.79 g/mol
LogP3.63
Rot. Bonds5

About (1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine

(1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine (PubChem CID 81365053) has the molecular formula C15H19ClFN3 and a molecular weight of 295.79 g/mol. Its IUPAC name is (1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine
PubChem CID81365053
Molecular FormulaC15H19ClFN3
Molecular Weight295.79 g/mol
Exact Mass295.13
IUPAC Name(1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCCc1nn(C)c(CN[C@@H](C)c2cccc(F)c2)c1Cl
InChIInChI=1S/C15H19ClFN3/c1-4-13-15(16)14(20(3)19-13)9-18-10(2)11-6-5-7-12(17)8-11/h5-8,10,18H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyLBUFVJBGZWULBS-JTQLQIEISA-N
XLogP3.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 81374430
(1R)-1-(3-fluorophenyl)-N-[(1-methylindazol-3-yl)methyl]ethanamine
CID 81352245
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 60694693
1-(3-fluorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43663310
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347811
N-[(2,3-dichlorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43080559
(1S)-1-(3-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 81364798
1-(3-fluorophenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682035
5-[[1-(3-fluorophenyl)ethylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630989
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 83089484
(1S)-1-(3-fluorophenyl)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 81365622
(1R)-1-(3-fluorophenyl)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 81369190

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine (CID 81365053) is (1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine is CCc1nn(C)c(CN[C@@H](C)c2cccc(F)c2)c1Cl.
What is the InChIKey of (1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine?
The InChIKey is LBUFVJBGZWULBS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19ClFN3/c1-4-13-15(16)14(20(3)19-13)9-18-10(2)11-6-5-7-12(17)8-11/h5-8,10,18H,4,9H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine?
(1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine has a molecular weight of 295.79 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 81365053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).