(2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol

C21H24FN3O — CID 95870427

IUPAC(2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol
SMILESCc1ccc(-n2cc(CN(C)C[C@H](C)O)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H24FN3O/c1-15-4-10-20(11-5-15)25-14-18(13-24(3)12-16(2)26)21(23-25)17-6-8-19(22)9-7-17/h4-11,14,16,26H,12-13H2,1-3H3/t16-/m0/s1
InChIKeyVSLXYCCYKPTMTJ-INIZCTEOSA-N
MW353.44 g/mol
LogP3.80
Rot. Bonds6

About (2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol

(2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol (PubChem CID 95870427) has the molecular formula C21H24FN3O and a molecular weight of 353.44 g/mol. Its IUPAC name is (2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol
PubChem CID95870427
Molecular FormulaC21H24FN3O
Molecular Weight353.44 g/mol
Exact Mass353.19
IUPAC Name(2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol
SMILESCc1ccc(-n2cc(CN(C)C[C@H](C)O)c(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C21H24FN3O/c1-15-4-10-20(11-5-15)25-14-18(13-24(3)12-16(2)26)21(23-25)17-6-8-19(22)9-7-17/h4-11,14,16,26H,12-13H2,1-3H3/t16-/m0/s1
InChIKeyVSLXYCCYKPTMTJ-INIZCTEOSA-N
XLogP3.80
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol?
The IUPAC name of (2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol (CID 95870427) is (2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol is Cc1ccc(-n2cc(CN(C)C[C@H](C)O)c(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of (2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol?
The InChIKey is VSLXYCCYKPTMTJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24FN3O/c1-15-4-10-20(11-5-15)25-14-18(13-24(3)12-16(2)26)21(23-25)17-6-8-19(22)9-7-17/h4-11,14,16,26H,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol?
(2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol has a molecular weight of 353.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-2-ol is sourced from PubChem (CID 95870427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).