1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

C16H22N4O — CID 20964048

IUPAC1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCCc1ccc(NC(=O)NCc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C16H22N4O/c1-5-13-6-8-14(9-7-13)18-16(21)17-10-15-11(2)19-20(4)12(15)3/h6-9H,5,10H2,1-4H3,(H2,17,18,21)
InChIKeyCHWRVGCUQIDAPU-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.92
Rot. Bonds4

About 1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 20964048) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID20964048
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCCc1ccc(NC(=O)NCc2c(C)nn(C)c2C)cc1
InChIInChI=1S/C16H22N4O/c1-5-13-6-8-14(9-7-13)18-16(21)17-10-15-11(2)19-20(4)12(15)3/h6-9H,5,10H2,1-4H3,(H2,17,18,21)
InChIKeyCHWRVGCUQIDAPU-UHFFFAOYSA-N
XLogP2.92
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 20964048) is 1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is CCc1ccc(NC(=O)NCc2c(C)nn(C)c2C)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is CHWRVGCUQIDAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-5-13-6-8-14(9-7-13)18-16(21)17-10-15-11(2)19-20(4)12(15)3/h6-9H,5,10H2,1-4H3,(H2,17,18,21).
What are the key properties of 1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 286.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 20964048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).