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

C20H22FN3S — CID 42343800

IUPAC(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)cc1
InChIInChI=1S/C20H22FN3S/c1-14(22-12-16-7-9-19(25-3)10-8-16)20-13-23-24(15(20)2)18-6-4-5-17(21)11-18/h4-11,13-14,22H,12H2,1-3H3/t14-/m0/s1
InChIKeyDLSMEKGQVHDROD-AWEZNQCLSA-N
MW355.48 g/mol
LogP4.89
Rot. Bonds6

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

(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 42343800) has the molecular formula C20H22FN3S and a molecular weight of 355.48 g/mol. Its IUPAC name is (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID42343800
Molecular FormulaC20H22FN3S
Molecular Weight355.48 g/mol
Exact Mass355.15
IUPAC Name(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)cc1
InChIInChI=1S/C20H22FN3S/c1-14(22-12-16-7-9-19(25-3)10-8-16)20-13-23-24(15(20)2)18-6-4-5-17(21)11-18/h4-11,13-14,22H,12H2,1-3H3/t14-/m0/s1
InChIKeyDLSMEKGQVHDROD-AWEZNQCLSA-N
XLogP4.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine (CID 42343800) is (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine is CSc1ccc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)cc1.
What is the InChIKey of (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is DLSMEKGQVHDROD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN3S/c1-14(22-12-16-7-9-19(25-3)10-8-16)20-13-23-24(15(20)2)18-6-4-5-17(21)11-18/h4-11,13-14,22H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 355.48 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 42343800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).