1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea

C15H15F3N4O — CID 146130614

IUPAC1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea
SMILESCc1cccc(C(C)NC(=O)Nc2ccc(C(F)(F)F)nn2)c1
InChIInChI=1S/C15H15F3N4O/c1-9-4-3-5-11(8-9)10(2)19-14(23)20-13-7-6-12(21-22-13)15(16,17)18/h3-8,10H,1-2H3,(H2,19,20,22,23)
InChIKeyDUGMQMGRBDZVSM-UHFFFAOYSA-N
MW324.31 g/mol
LogP3.69
Rot. Bonds3

About 1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea

1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea (PubChem CID 146130614) has the molecular formula C15H15F3N4O and a molecular weight of 324.31 g/mol. Its IUPAC name is 1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea.

Molecular Properties

Compound Name1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea
PubChem CID146130614
Molecular FormulaC15H15F3N4O
Molecular Weight324.31 g/mol
Exact Mass324.12
IUPAC Name1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea
SMILESCc1cccc(C(C)NC(=O)Nc2ccc(C(F)(F)F)nn2)c1
InChIInChI=1S/C15H15F3N4O/c1-9-4-3-5-11(8-9)10(2)19-14(23)20-13-7-6-12(21-22-13)15(16,17)18/h3-8,10H,1-2H3,(H2,19,20,22,23)
InChIKeyDUGMQMGRBDZVSM-UHFFFAOYSA-N
XLogP3.69
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea?
The IUPAC name of 1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea (CID 146130614) is 1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea.
What is the SMILES notation for 1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea?
The canonical SMILES for 1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea is Cc1cccc(C(C)NC(=O)Nc2ccc(C(F)(F)F)nn2)c1.
What is the InChIKey of 1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea?
The InChIKey is DUGMQMGRBDZVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O/c1-9-4-3-5-11(8-9)10(2)19-14(23)20-13-7-6-12(21-22-13)15(16,17)18/h3-8,10H,1-2H3,(H2,19,20,22,23).
What are the key properties of 1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea?
1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea has a molecular weight of 324.31 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylphenyl)ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea is sourced from PubChem (CID 146130614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).