3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea

C17H30N4O3 — CID 48519716

IUPAC3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea
SMILESCOCCn1nc(C)c(CNC(=O)N(C)CC2CCCCO2)c1C
InChIInChI=1S/C17H30N4O3/c1-13-16(14(2)21(19-13)8-10-23-4)11-18-17(22)20(3)12-15-7-5-6-9-24-15/h15H,5-12H2,1-4H3,(H,18,22)
InChIKeyNLJVMWLYQVGIKN-UHFFFAOYSA-N
MW338.45 g/mol
LogP1.86
Rot. Bonds7

About 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea

3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea (PubChem CID 48519716) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea
PubChem CID48519716
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea
SMILESCOCCn1nc(C)c(CNC(=O)N(C)CC2CCCCO2)c1C
InChIInChI=1S/C17H30N4O3/c1-13-16(14(2)21(19-13)8-10-23-4)11-18-17(22)20(3)12-15-7-5-6-9-24-15/h15H,5-12H2,1-4H3,(H,18,22)
InChIKeyNLJVMWLYQVGIKN-UHFFFAOYSA-N
XLogP1.86
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea?
The IUPAC name of 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea (CID 48519716) is 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea.
What is the SMILES notation for 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea?
The canonical SMILES for 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea is COCCn1nc(C)c(CNC(=O)N(C)CC2CCCCO2)c1C.
What is the InChIKey of 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea?
The InChIKey is NLJVMWLYQVGIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3/c1-13-16(14(2)21(19-13)8-10-23-4)11-18-17(22)20(3)12-15-7-5-6-9-24-15/h15H,5-12H2,1-4H3,(H,18,22).
What are the key properties of 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea?
3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea has a molecular weight of 338.45 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-1-methyl-1-(oxan-2-ylmethyl)urea is sourced from PubChem (CID 48519716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).