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

C25H32ClN3O3 — CID 53361671

IUPAC1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3cccc(Cl)c3)c2C)cc1
InChIInChI=1S/C25H32ClN3O3/c1-5-31-23-9-11-24(12-10-23)32-17-22(30)15-28(4)16-25-18(2)27-29(19(25)3)14-20-7-6-8-21(26)13-20/h6-13,22,30H,5,14-17H2,1-4H3
InChIKeyLUVICFGBNADBEB-UHFFFAOYSA-N
MW458.00 g/mol
LogP4.47
Rot. Bonds11

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

1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol (PubChem CID 53361671) has the molecular formula C25H32ClN3O3 and a molecular weight of 458.00 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
PubChem CID53361671
Molecular FormulaC25H32ClN3O3
Molecular Weight458.00 g/mol
Exact Mass457.21
IUPAC Name1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
SMILESCCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3cccc(Cl)c3)c2C)cc1
InChIInChI=1S/C25H32ClN3O3/c1-5-31-23-9-11-24(12-10-23)32-17-22(30)15-28(4)16-25-18(2)27-29(19(25)3)14-20-7-6-8-21(26)13-20/h6-13,22,30H,5,14-17H2,1-4H3
InChIKeyLUVICFGBNADBEB-UHFFFAOYSA-N
XLogP4.47
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.00
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol (CID 53361671) is 1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol is CCOc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3cccc(Cl)c3)c2C)cc1.
What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
The InChIKey is LUVICFGBNADBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3/c1-5-31-23-9-11-24(12-10-23)32-17-22(30)15-28(4)16-25-18(2)27-29(19(25)3)14-20-7-6-8-21(26)13-20/h6-13,22,30H,5,14-17H2,1-4H3.
What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol has a molecular weight of 458.00 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 53361671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).