1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea

C16H22N4O — CID 51080232

IUPAC1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea
SMILESCCC(CNC(=O)Nc1cc(C)nn1C)c1ccccc1
InChIInChI=1S/C16H22N4O/c1-4-13(14-8-6-5-7-9-14)11-17-16(21)18-15-10-12(2)19-20(15)3/h5-10,13H,4,11H2,1-3H3,(H2,17,18,21)
InChIKeyVBAMNSUQAQALCY-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.04
Rot. Bonds5

About 1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea

1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea (PubChem CID 51080232) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea
PubChem CID51080232
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea
SMILESCCC(CNC(=O)Nc1cc(C)nn1C)c1ccccc1
InChIInChI=1S/C16H22N4O/c1-4-13(14-8-6-5-7-9-14)11-17-16(21)18-15-10-12(2)19-20(15)3/h5-10,13H,4,11H2,1-3H3,(H2,17,18,21)
InChIKeyVBAMNSUQAQALCY-UHFFFAOYSA-N
XLogP3.04
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea (CID 51080232) is 1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea is CCC(CNC(=O)Nc1cc(C)nn1C)c1ccccc1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea?
The InChIKey is VBAMNSUQAQALCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-4-13(14-8-6-5-7-9-14)11-17-16(21)18-15-10-12(2)19-20(15)3/h5-10,13H,4,11H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea?
1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea has a molecular weight of 286.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)-3-(2-phenylbutyl)urea is sourced from PubChem (CID 51080232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).