1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea

C11H20N4O2 — CID 47079358

IUPAC1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea
SMILESCCCCNC(=O)Nc1cc(C)nn1CCO
InChIInChI=1S/C11H20N4O2/c1-3-4-5-12-11(17)13-10-8-9(2)14-15(10)6-7-16/h8,16H,3-7H2,1-2H3,(H2,12,13,17)
InChIKeyZCHQQVISOHMPEY-UHFFFAOYSA-N
MW240.31 g/mol
LogP1.11
Rot. Bonds6

About 1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea

1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea (PubChem CID 47079358) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea
PubChem CID47079358
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Name1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea
SMILESCCCCNC(=O)Nc1cc(C)nn1CCO
InChIInChI=1S/C11H20N4O2/c1-3-4-5-12-11(17)13-10-8-9(2)14-15(10)6-7-16/h8,16H,3-7H2,1-2H3,(H2,12,13,17)
InChIKeyZCHQQVISOHMPEY-UHFFFAOYSA-N
XLogP1.11
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea?
The IUPAC name of 1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea (CID 47079358) is 1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea.
What is the SMILES notation for 1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea?
The canonical SMILES for 1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea is CCCCNC(=O)Nc1cc(C)nn1CCO.
What is the InChIKey of 1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea?
The InChIKey is ZCHQQVISOHMPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-3-4-5-12-11(17)13-10-8-9(2)14-15(10)6-7-16/h8,16H,3-7H2,1-2H3,(H2,12,13,17).
What are the key properties of 1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea?
1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea has a molecular weight of 240.31 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-(2-hydroxyethyl)-5-methylpyrazol-3-yl]urea is sourced from PubChem (CID 47079358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).