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

C25H33N3O3 — CID 53363425

IUPAC1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C25H33N3O3/c1-5-30-23-11-13-24(14-12-23)31-18-22(29)16-27(4)17-25-19(2)26-28(20(25)3)15-21-9-7-6-8-10-21/h6-14,22,29H,5,15-18H2,1-4H3
InChIKeyVYEZMJXAJMMPSX-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.82
Rot. Bonds11

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

1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol (PubChem CID 53363425) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
PubChem CID53363425
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C25H33N3O3/c1-5-30-23-11-13-24(14-12-23)31-18-22(29)16-27(4)17-25-19(2)26-28(20(25)3)15-21-9-7-6-8-10-21/h6-14,22,29H,5,15-18H2,1-4H3
InChIKeyVYEZMJXAJMMPSX-UHFFFAOYSA-N
XLogP3.82
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol (CID 53363425) is 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol is CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3)c2C)cc1.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
The InChIKey is VYEZMJXAJMMPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-5-30-23-11-13-24(14-12-23)31-18-22(29)16-27(4)17-25-19(2)26-28(20(25)3)15-21-9-7-6-8-10-21/h6-14,22,29H,5,15-18H2,1-4H3.
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol has a molecular weight of 423.56 g/mol, XLogP of 3.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 53363425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).