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

C11H20N4O — CID 19462474

IUPAC3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea
SMILESCCCCNC(=O)N(C)Cc1ccnn1C
InChIInChI=1S/C11H20N4O/c1-4-5-7-12-11(16)14(2)9-10-6-8-13-15(10)3/h6,8H,4-5,7,9H2,1-3H3,(H,12,16)
InChIKeyYKNGVEVMHJGETO-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.36
Rot. Bonds5

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

3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea (PubChem CID 19462474) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea
PubChem CID19462474
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea
SMILESCCCCNC(=O)N(C)Cc1ccnn1C
InChIInChI=1S/C11H20N4O/c1-4-5-7-12-11(16)14(2)9-10-6-8-13-15(10)3/h6,8H,4-5,7,9H2,1-3H3,(H,12,16)
InChIKeyYKNGVEVMHJGETO-UHFFFAOYSA-N
XLogP1.36
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
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 3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea?
The IUPAC name of 3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea (CID 19462474) is 3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea.
What is the SMILES notation for 3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea?
The canonical SMILES for 3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea is CCCCNC(=O)N(C)Cc1ccnn1C.
What is the InChIKey of 3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea?
The InChIKey is YKNGVEVMHJGETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O/c1-4-5-7-12-11(16)14(2)9-10-6-8-13-15(10)3/h6,8H,4-5,7,9H2,1-3H3,(H,12,16).
What are the key properties of 3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea?
3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea has a molecular weight of 224.31 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]urea is sourced from PubChem (CID 19462474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).