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

C27H35N3O3 — CID 51036773

IUPAC1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
SMILESC=Cc1ccccc1Cn1nc(C)c(CN(C)CC(O)COc2ccc(OCC)cc2)c1C
InChIInChI=1S/C27H35N3O3/c1-6-22-10-8-9-11-23(22)16-30-21(4)27(20(3)28-30)18-29(5)17-24(31)19-33-26-14-12-25(13-15-26)32-7-2/h6,8-15,24,31H,1,7,16-19H2,2-5H3
InChIKeyQNELBWWOJJNNKD-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.46
Rot. Bonds12

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

1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol (PubChem CID 51036773) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
PubChem CID51036773
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol
SMILESC=Cc1ccccc1Cn1nc(C)c(CN(C)CC(O)COc2ccc(OCC)cc2)c1C
InChIInChI=1S/C27H35N3O3/c1-6-22-10-8-9-11-23(22)16-30-21(4)27(20(3)28-30)18-29(5)17-24(31)19-33-26-14-12-25(13-15-26)32-7-2/h6,8-15,24,31H,1,7,16-19H2,2-5H3
InChIKeyQNELBWWOJJNNKD-UHFFFAOYSA-N
XLogP4.46
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol (CID 51036773) is 1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol is C=Cc1ccccc1Cn1nc(C)c(CN(C)CC(O)COc2ccc(OCC)cc2)c1C.
What is the InChIKey of 1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
The InChIKey is QNELBWWOJJNNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-6-22-10-8-9-11-23(22)16-30-21(4)27(20(3)28-30)18-29(5)17-24(31)19-33-26-14-12-25(13-15-26)32-7-2/h6,8-15,24,31H,1,7,16-19H2,2-5H3.
What are the key properties of 1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol?
1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol has a molecular weight of 449.60 g/mol, XLogP of 4.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2-ethenylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-3-(4-ethoxyphenoxy)propan-2-ol is sourced from PubChem (CID 51036773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).