2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol

C25H33N3O4 — CID 154751596

IUPAC2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2CN(C)CC(C)(CO)CO)cc1OC
InChIInChI=1S/C25H33N3O4/c1-25(17-29,18-30)16-27(2)14-21-15-28(13-19-8-6-5-7-9-19)26-24(21)20-10-11-22(31-3)23(12-20)32-4/h5-12,15,29-30H,13-14,16-18H2,1-4H3
InChIKeyHIETVAXQGNSJTD-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.04
Rot. Bonds11

About 2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol

2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol (PubChem CID 154751596) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol
PubChem CID154751596
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2CN(C)CC(C)(CO)CO)cc1OC
InChIInChI=1S/C25H33N3O4/c1-25(17-29,18-30)16-27(2)14-21-15-28(13-19-8-6-5-7-9-19)26-24(21)20-10-11-22(31-3)23(12-20)32-4/h5-12,15,29-30H,13-14,16-18H2,1-4H3
InChIKeyHIETVAXQGNSJTD-UHFFFAOYSA-N
XLogP3.04
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol (CID 154751596) is 2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol is COc1ccc(-c2nn(Cc3ccccc3)cc2CN(C)CC(C)(CO)CO)cc1OC.
What is the InChIKey of 2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol?
The InChIKey is HIETVAXQGNSJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-25(17-29,18-30)16-27(2)14-21-15-28(13-19-8-6-5-7-9-19)26-24(21)20-10-11-22(31-3)23(12-20)32-4/h5-12,15,29-30H,13-14,16-18H2,1-4H3.
What are the key properties of 2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol?
2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol has a molecular weight of 439.56 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]methyl-methylamino]methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 154751596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).