1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

C12H22N4O — CID 20964098

IUPAC1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCCC(C)NC(=O)NCc1c(C)nn(C)c1C
InChIInChI=1S/C12H22N4O/c1-6-8(2)14-12(17)13-7-11-9(3)15-16(5)10(11)4/h8H,6-7H2,1-5H3,(H2,13,14,17)
InChIKeyJYGLOTWERGBNOB-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.63
Rot. Bonds4

About 1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea

1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (PubChem CID 20964098) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
PubChem CID20964098
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
SMILESCCC(C)NC(=O)NCc1c(C)nn(C)c1C
InChIInChI=1S/C12H22N4O/c1-6-8(2)14-12(17)13-7-11-9(3)15-16(5)10(11)4/h8H,6-7H2,1-5H3,(H2,13,14,17)
InChIKeyJYGLOTWERGBNOB-UHFFFAOYSA-N
XLogP1.63
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea (CID 20964098) is 1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is CCC(C)NC(=O)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
The InChIKey is JYGLOTWERGBNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-6-8(2)14-12(17)13-7-11-9(3)15-16(5)10(11)4/h8H,6-7H2,1-5H3,(H2,13,14,17).
What are the key properties of 1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea?
1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea has a molecular weight of 238.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 20964098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).