1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea

C13H24N4O — CID 2811754

IUPAC1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea
SMILESCCCCNC(=O)Nc1cc(C(C)(C)C)nn1C
InChIInChI=1S/C13H24N4O/c1-6-7-8-14-12(18)15-11-9-10(13(2,3)4)16-17(11)5/h9H,6-8H2,1-5H3,(H2,14,15,18)
InChIKeyUZYJSVVSIKOIDL-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.64
Rot. Bonds4

About 1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea

1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea (PubChem CID 2811754) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea
PubChem CID2811754
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea
SMILESCCCCNC(=O)Nc1cc(C(C)(C)C)nn1C
InChIInChI=1S/C13H24N4O/c1-6-7-8-14-12(18)15-11-9-10(13(2,3)4)16-17(11)5/h9H,6-8H2,1-5H3,(H2,14,15,18)
InChIKeyUZYJSVVSIKOIDL-UHFFFAOYSA-N
XLogP2.64
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-tert-butyl-1-methylpyrazol-5-yl)urea?
The IUPAC name of 1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea (CID 2811754) is 1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea.
What is the SMILES notation for 1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea?
The canonical SMILES for 1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea is CCCCNC(=O)Nc1cc(C(C)(C)C)nn1C.
What is the InChIKey of 1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea?
The InChIKey is UZYJSVVSIKOIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-6-7-8-14-12(18)15-11-9-10(13(2,3)4)16-17(11)5/h9H,6-8H2,1-5H3,(H2,14,15,18).
What are the key properties of 1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea?
1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea has a molecular weight of 252.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea is sourced from PubChem (CID 2811754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).