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

C26H34ClN3O3 — CID 53363424

IUPAC1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
SMILESCOCCc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C26H34ClN3O3/c1-19-25(20(2)30(28-19)15-22-7-5-6-8-26(22)27)17-29(3)16-23(31)18-33-24-11-9-21(10-12-24)13-14-32-4/h5-12,23,31H,13-18H2,1-4H3
InChIKeyJSFPIKWBDVQMEC-UHFFFAOYSA-N
MW472.03 g/mol
LogP4.26
Rot. Bonds12

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

1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol (PubChem CID 53363424) has the molecular formula C26H34ClN3O3 and a molecular weight of 472.03 g/mol. Its IUPAC name is 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
PubChem CID53363424
Molecular FormulaC26H34ClN3O3
Molecular Weight472.03 g/mol
Exact Mass471.23
IUPAC Name1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
SMILESCOCCc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C26H34ClN3O3/c1-19-25(20(2)30(28-19)15-22-7-5-6-8-26(22)27)17-29(3)16-23(31)18-33-24-11-9-21(10-12-24)13-14-32-4/h5-12,23,31H,13-18H2,1-4H3
InChIKeyJSFPIKWBDVQMEC-UHFFFAOYSA-N
XLogP4.26
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol (CID 53363424) is 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol is COCCc1ccc(OCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1.
What is the InChIKey of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?
The InChIKey is JSFPIKWBDVQMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O3/c1-19-25(20(2)30(28-19)15-22-7-5-6-8-26(22)27)17-29(3)16-23(31)18-33-24-11-9-21(10-12-24)13-14-32-4/h5-12,23,31H,13-18H2,1-4H3.
What are the key properties of 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?
1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol has a molecular weight of 472.03 g/mol, XLogP of 4.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 53363424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).