3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol

C13H25N3O2 — CID 46988918

IUPAC3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol
SMILESCCN(Cc1c(C)nn(CC)c1C)CC(O)CO
InChIInChI=1S/C13H25N3O2/c1-5-15(7-12(18)9-17)8-13-10(3)14-16(6-2)11(13)4/h12,17-18H,5-9H2,1-4H3
InChIKeyKVKBUIMJLHLAGT-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.69
Rot. Bonds7

About 3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol

3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol (PubChem CID 46988918) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol
PubChem CID46988918
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol
SMILESCCN(Cc1c(C)nn(CC)c1C)CC(O)CO
InChIInChI=1S/C13H25N3O2/c1-5-15(7-12(18)9-17)8-13-10(3)14-16(6-2)11(13)4/h12,17-18H,5-9H2,1-4H3
InChIKeyKVKBUIMJLHLAGT-UHFFFAOYSA-N
XLogP0.69
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol?
The IUPAC name of 3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol (CID 46988918) is 3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol is CCN(Cc1c(C)nn(CC)c1C)CC(O)CO.
What is the InChIKey of 3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol?
The InChIKey is KVKBUIMJLHLAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-5-15(7-12(18)9-17)8-13-10(3)14-16(6-2)11(13)4/h12,17-18H,5-9H2,1-4H3.
What are the key properties of 3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol?
3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol has a molecular weight of 255.36 g/mol, XLogP of 0.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino]propane-1,2-diol is sourced from PubChem (CID 46988918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).