1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

C13H14F3N5O2 — CID 126815818

IUPAC1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESO=C(NCC1CC(C(F)(F)F)=NO1)Nc1ccc(C2CC2)nn1
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)10-5-8(23-21-10)6-17-12(22)18-11-4-3-9(19-20-11)7-1-2-7/h3-4,7-8H,1-2,5-6H2,(H2,17,18,20,22)
InChIKeyCOUUIODAFYEFMT-UHFFFAOYSA-N
MW329.28 g/mol
LogP2.18
Rot. Bonds4

About 1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (PubChem CID 126815818) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
PubChem CID126815818
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC Name1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESO=C(NCC1CC(C(F)(F)F)=NO1)Nc1ccc(C2CC2)nn1
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)10-5-8(23-21-10)6-17-12(22)18-11-4-3-9(19-20-11)7-1-2-7/h3-4,7-8H,1-2,5-6H2,(H2,17,18,20,22)
InChIKeyCOUUIODAFYEFMT-UHFFFAOYSA-N
XLogP2.18
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (CID 126815818) is 1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is O=C(NCC1CC(C(F)(F)F)=NO1)Nc1ccc(C2CC2)nn1.
What is the InChIKey of 1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is COUUIODAFYEFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c14-13(15,16)10-5-8(23-21-10)6-17-12(22)18-11-4-3-9(19-20-11)7-1-2-7/h3-4,7-8H,1-2,5-6H2,(H2,17,18,20,22).
What are the key properties of 1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
1-(6-cyclopropylpyridazin-3-yl)-3-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 329.28 g/mol, XLogP of 2.18, 4 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-[[3-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 126815818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).