1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea

C11H20N4O — CID 4121012

IUPAC1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCCCCNC(=O)NCc1cnn(C)c1C
InChIInChI=1S/C11H20N4O/c1-4-5-6-12-11(16)13-7-10-8-14-15(3)9(10)2/h8H,4-7H2,1-3H3,(H2,12,13,16)
InChIKeyOSDHPGDBFFJNIB-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.33
Rot. Bonds5

About 1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea

1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea (PubChem CID 4121012) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
PubChem CID4121012
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea
SMILESCCCCNC(=O)NCc1cnn(C)c1C
InChIInChI=1S/C11H20N4O/c1-4-5-6-12-11(16)13-7-10-8-14-15(3)9(10)2/h8H,4-7H2,1-3H3,(H2,12,13,16)
InChIKeyOSDHPGDBFFJNIB-UHFFFAOYSA-N
XLogP1.33
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.33
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-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea (CID 4121012) is 1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea is CCCCNC(=O)NCc1cnn(C)c1C.
What is the InChIKey of 1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
The InChIKey is OSDHPGDBFFJNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-4-5-6-12-11(16)13-7-10-8-14-15(3)9(10)2/h8H,4-7H2,1-3H3,(H2,12,13,16).
What are the key properties of 1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea?
1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea has a molecular weight of 224.31 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1,5-dimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 4121012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).