2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol

C21H23F2N3O2 — CID 25282901

IUPAC2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c1O
InChIInChI=1S/C21H23F2N3O2/c1-4-28-20-7-5-6-15(21(20)27)11-24-13(2)17-12-25-26(14(17)3)19-9-8-16(22)10-18(19)23/h5-10,12-13,24,27H,4,11H2,1-3H3/t13-/m0/s1
InChIKeyKZTZVHAGELUEQL-ZDUSSCGKSA-N
MW387.43 g/mol
LogP4.41
Rot. Bonds7

About 2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol

2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol (PubChem CID 25282901) has the molecular formula C21H23F2N3O2 and a molecular weight of 387.43 g/mol. Its IUPAC name is 2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol
PubChem CID25282901
Molecular FormulaC21H23F2N3O2
Molecular Weight387.43 g/mol
Exact Mass387.18
IUPAC Name2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c1O
InChIInChI=1S/C21H23F2N3O2/c1-4-28-20-7-5-6-15(21(20)27)11-24-13(2)17-12-25-26(14(17)3)19-9-8-16(22)10-18(19)23/h5-10,12-13,24,27H,4,11H2,1-3H3/t13-/m0/s1
InChIKeyKZTZVHAGELUEQL-ZDUSSCGKSA-N
XLogP4.41
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenoxy]ethanol
CID 26324737
2-ethoxy-6-[[1-(5-methyl-1-naphthalen-1-ylpyrazol-4-yl)ethylamino]methyl]phenol
CID 45236071
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-prop-2-enoxyphenyl)methyl]ethanamine
CID 45186281
4-[[[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-2,6-dimethylphenol
CID 25477171
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-5-methoxyphenol
CID 26336842
1-[3-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25365387
(1R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 42211395
(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25480018
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]ethanamine
CID 45238024
1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-[[2-(3-methylphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 45235389
(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 28640838
N-(1H-benzimidazol-2-ylmethyl)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45181977

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol?
The IUPAC name of 2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol (CID 25282901) is 2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol is CCOc1cccc(CN[C@@H](C)c2cnn(-c3ccc(F)cc3F)c2C)c1O.
What is the InChIKey of 2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol?
The InChIKey is KZTZVHAGELUEQL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23F2N3O2/c1-4-28-20-7-5-6-15(21(20)27)11-24-13(2)17-12-25-26(14(17)3)19-9-8-16(22)10-18(19)23/h5-10,12-13,24,27H,4,11H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol?
2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol has a molecular weight of 387.43 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]-6-ethoxyphenol is sourced from PubChem (CID 25282901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).