(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine

C20H21F2N3S — CID 42298118

IUPAC(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)cc1
InChIInChI=1S/C20H21F2N3S/c1-13(23-11-15-4-7-17(26-3)8-5-15)18-12-24-25(14(18)2)20-9-6-16(21)10-19(20)22/h4-10,12-13,23H,11H2,1-3H3/t13-/m0/s1
InChIKeyHTXRAAACLYYBGY-ZDUSSCGKSA-N
MW373.47 g/mol
LogP5.03
Rot. Bonds6

About (1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine

(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 42298118) has the molecular formula C20H21F2N3S and a molecular weight of 373.47 g/mol. Its IUPAC name is (1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
PubChem CID42298118
Molecular FormulaC20H21F2N3S
Molecular Weight373.47 g/mol
Exact Mass373.14
IUPAC Name(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
SMILESCSc1ccc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)cc1
InChIInChI=1S/C20H21F2N3S/c1-13(23-11-15-4-7-17(26-3)8-5-15)18-12-24-25(14(18)2)20-9-6-16(21)10-19(20)22/h4-10,12-13,23H,11H2,1-3H3/t13-/m0/s1
InChIKeyHTXRAAACLYYBGY-ZDUSSCGKSA-N
XLogP5.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine (CID 42298118) is (1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine is CSc1ccc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)cc1.
What is the InChIKey of (1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is HTXRAAACLYYBGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21F2N3S/c1-13(23-11-15-4-7-17(26-3)8-5-15)18-12-24-25(14(18)2)20-9-6-16(21)10-19(20)22/h4-10,12-13,23H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine?
(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 373.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 42298118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).