1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea

C9H13F3N4OS — CID 72848515

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea
SMILESCc1nn(C)cc1NC(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H13F3N4OS/c1-6-7(5-16(2)15-6)14-8(17)13-3-4-18-9(10,11)12/h5H,3-4H2,1-2H3,(H2,13,14,17)
InChIKeyUJVVIMRUDXUYJX-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.10
Rot. Bonds4

About 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea

1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea (PubChem CID 72848515) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea
PubChem CID72848515
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea
SMILESCc1nn(C)cc1NC(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H13F3N4OS/c1-6-7(5-16(2)15-6)14-8(17)13-3-4-18-9(10,11)12/h5H,3-4H2,1-2H3,(H2,13,14,17)
InChIKeyUJVVIMRUDXUYJX-UHFFFAOYSA-N
XLogP2.10
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea (CID 72848515) is 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea is Cc1nn(C)cc1NC(=O)NCCSC(F)(F)F.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
The InChIKey is UJVVIMRUDXUYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS/c1-6-7(5-16(2)15-6)14-8(17)13-3-4-18-9(10,11)12/h5H,3-4H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea?
1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea has a molecular weight of 282.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(trifluoromethylsulfanyl)ethyl]urea is sourced from PubChem (CID 72848515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).