1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol

C25H32FN3O3 — CID 51036986

IUPAC1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
SMILESCCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1
InChIInChI=1S/C25H32FN3O3/c1-5-31-22-10-12-23(13-11-22)32-17-21(30)15-28(4)16-24-18(2)27-29(19(24)3)14-20-8-6-7-9-25(20)26/h6-13,21,30H,5,14-17H2,1-4H3
InChIKeySGRLHBWTCNLAPB-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.96
Rot. Bonds11

About 1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol

1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol (PubChem CID 51036986) has the molecular formula C25H32FN3O3 and a molecular weight of 441.55 g/mol. Its IUPAC name is 1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
PubChem CID51036986
Molecular FormulaC25H32FN3O3
Molecular Weight441.55 g/mol
Exact Mass441.24
IUPAC Name1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol
SMILESCCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1
InChIInChI=1S/C25H32FN3O3/c1-5-31-22-10-12-23(13-11-22)32-17-21(30)15-28(4)16-24-18(2)27-29(19(24)3)14-20-8-6-7-9-25(20)26/h6-13,21,30H,5,14-17H2,1-4H3
InChIKeySGRLHBWTCNLAPB-UHFFFAOYSA-N
XLogP3.96
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol?
The IUPAC name of 1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol (CID 51036986) is 1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol?
The canonical SMILES for 1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol is CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1.
What is the InChIKey of 1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol?
The InChIKey is SGRLHBWTCNLAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O3/c1-5-31-22-10-12-23(13-11-22)32-17-21(30)15-28(4)16-24-18(2)27-29(19(24)3)14-20-8-6-7-9-25(20)26/h6-13,21,30H,5,14-17H2,1-4H3.
What are the key properties of 1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol?
1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol has a molecular weight of 441.55 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenoxy)-3-[[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]propan-2-ol is sourced from PubChem (CID 51036986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).