3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

C16H22N4O2 — CID 51085626

IUPAC3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCCOc1cc(C)ccc1NC(=O)N(C)Cc1cnn(C)c1
InChIInChI=1S/C16H22N4O2/c1-5-22-15-8-12(2)6-7-14(15)18-16(21)19(3)10-13-9-17-20(4)11-13/h6-9,11H,5,10H2,1-4H3,(H,18,21)
InChIKeyRISAGNIWQBOFOT-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.79
Rot. Bonds5

About 3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 51085626) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID51085626
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCCOc1cc(C)ccc1NC(=O)N(C)Cc1cnn(C)c1
InChIInChI=1S/C16H22N4O2/c1-5-22-15-8-12(2)6-7-14(15)18-16(21)19(3)10-13-9-17-20(4)11-13/h6-9,11H,5,10H2,1-4H3,(H,18,21)
InChIKeyRISAGNIWQBOFOT-UHFFFAOYSA-N
XLogP2.79
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (CID 51085626) is 3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is CCOc1cc(C)ccc1NC(=O)N(C)Cc1cnn(C)c1.
What is the InChIKey of 3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is RISAGNIWQBOFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-5-22-15-8-12(2)6-7-14(15)18-16(21)19(3)10-13-9-17-20(4)11-13/h6-9,11H,5,10H2,1-4H3,(H,18,21).
What are the key properties of 3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 302.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-4-methylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 51085626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).