1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea

C11H13F3N4O3S — CID 126820702

IUPAC1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea
SMILESO=C(NCCS(=O)(=O)C(F)(F)F)Nc1ccc(C2CC2)nn1
InChIInChI=1S/C11H13F3N4O3S/c12-11(13,14)22(20,21)6-5-15-10(19)16-9-4-3-8(17-18-9)7-1-2-7/h3-4,7H,1-2,5-6H2,(H2,15,16,18,19)
InChIKeyMSUZVPIZIXLOQU-UHFFFAOYSA-N
MW338.31 g/mol
LogP1.41
Rot. Bonds5

About 1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea

1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea (PubChem CID 126820702) has the molecular formula C11H13F3N4O3S and a molecular weight of 338.31 g/mol. Its IUPAC name is 1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea.

Molecular Properties

Compound Name1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea
PubChem CID126820702
Molecular FormulaC11H13F3N4O3S
Molecular Weight338.31 g/mol
Exact Mass338.07
IUPAC Name1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea
SMILESO=C(NCCS(=O)(=O)C(F)(F)F)Nc1ccc(C2CC2)nn1
InChIInChI=1S/C11H13F3N4O3S/c12-11(13,14)22(20,21)6-5-15-10(19)16-9-4-3-8(17-18-9)7-1-2-7/h3-4,7H,1-2,5-6H2,(H2,15,16,18,19)
InChIKeyMSUZVPIZIXLOQU-UHFFFAOYSA-N
XLogP1.41
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Tert-butylsulfinylethyl)-3-[6-(trifluoromethyl)pyridazin-3-yl]urea
CID 75510477
N-[(1,1-dioxothiolan-3-yl)methyl]-6-(trifluoromethyl)pyridazin-3-amine
CID 81761659
N-(2-methylsulfonylethyl)-6-(trifluoromethyl)pyridazin-3-amine
CID 81836785
N-(3-methylsulfonylpropyl)-6-(trifluoromethyl)pyridazin-3-amine
CID 81836788
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-6-(trifluoromethyl)pyridazin-3-amine
CID 81837130
N-(2-methyl-2-methylsulfonylpropyl)-6-(trifluoromethyl)pyridazin-3-amine
CID 81837154
1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea
CID 97840274
1-[2-[(R)-tert-butylsulfinyl]ethyl]-3-[6-(trifluoromethyl)pyridazin-3-yl]urea
CID 97840275
N-(2-ethylsulfonylethyl)-6-(trifluoromethyl)pyridazin-3-amine
CID 103880068
1-(6-Cyclopropylpyridazin-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 122132949
1-(6-Cyclopropylpyridazin-3-yl)-3-(1,1,1-trifluoropropan-2-yl)urea
CID 126796624
1-(6-Cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 126815818

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea?
The IUPAC name of 1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea (CID 126820702) is 1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea.
What is the SMILES notation for 1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea?
The canonical SMILES for 1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea is O=C(NCCS(=O)(=O)C(F)(F)F)Nc1ccc(C2CC2)nn1.
What is the InChIKey of 1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea?
The InChIKey is MSUZVPIZIXLOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3S/c12-11(13,14)22(20,21)6-5-15-10(19)16-9-4-3-8(17-18-9)7-1-2-7/h3-4,7H,1-2,5-6H2,(H2,15,16,18,19).
What are the key properties of 1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea?
1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea has a molecular weight of 338.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyclopropylpyridazin-3-yl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea is sourced from PubChem (CID 126820702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).