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

C12H22N4O — CID 19454223

IUPAC3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea
SMILESCCCCNC(=O)N(C)Cc1cnn(C)c1C
InChIInChI=1S/C12H22N4O/c1-5-6-7-13-12(17)15(3)9-11-8-14-16(4)10(11)2/h8H,5-7,9H2,1-4H3,(H,13,17)
InChIKeySPSOINWZYBBPFM-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.67
Rot. Bonds5

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

3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea (PubChem CID 19454223) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea
PubChem CID19454223
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea
SMILESCCCCNC(=O)N(C)Cc1cnn(C)c1C
InChIInChI=1S/C12H22N4O/c1-5-6-7-13-12(17)15(3)9-11-8-14-16(4)10(11)2/h8H,5-7,9H2,1-4H3,(H,13,17)
InChIKeySPSOINWZYBBPFM-UHFFFAOYSA-N
XLogP1.67
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.67
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-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea?
The IUPAC name of 3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea (CID 19454223) is 3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea?
The canonical SMILES for 3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea is CCCCNC(=O)N(C)Cc1cnn(C)c1C.
What is the InChIKey of 3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea?
The InChIKey is SPSOINWZYBBPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-5-6-7-13-12(17)15(3)9-11-8-14-16(4)10(11)2/h8H,5-7,9H2,1-4H3,(H,13,17).
What are the key properties of 3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea?
3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea has a molecular weight of 238.33 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methylurea is sourced from PubChem (CID 19454223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).