3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea

C13H19F3N4O — CID 71968680

IUPAC3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea
SMILESCN(CCC(F)(F)F)C(=O)Nc1ccc(C(C)(C)C)nn1
InChIInChI=1S/C13H19F3N4O/c1-12(2,3)9-5-6-10(19-18-9)17-11(21)20(4)8-7-13(14,15)16/h5-6H,7-8H2,1-4H3,(H,17,19,21)
InChIKeyNUONNJIHTOPASS-UHFFFAOYSA-N
MW304.32 g/mol
LogP3.19
Rot. Bonds3

About 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea

3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea (PubChem CID 71968680) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea
PubChem CID71968680
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea
SMILESCN(CCC(F)(F)F)C(=O)Nc1ccc(C(C)(C)C)nn1
InChIInChI=1S/C13H19F3N4O/c1-12(2,3)9-5-6-10(19-18-9)17-11(21)20(4)8-7-13(14,15)16/h5-6H,7-8H2,1-4H3,(H,17,19,21)
InChIKeyNUONNJIHTOPASS-UHFFFAOYSA-N
XLogP3.19
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea?
The IUPAC name of 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea (CID 71968680) is 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea.
What is the SMILES notation for 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea?
The canonical SMILES for 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea is CN(CCC(F)(F)F)C(=O)Nc1ccc(C(C)(C)C)nn1.
What is the InChIKey of 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea?
The InChIKey is NUONNJIHTOPASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-12(2,3)9-5-6-10(19-18-9)17-11(21)20(4)8-7-13(14,15)16/h5-6H,7-8H2,1-4H3,(H,17,19,21).
What are the key properties of 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea?
3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea has a molecular weight of 304.32 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butylpyridazin-3-yl)-1-methyl-1-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 71968680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).