1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C13H16F3N5O2 — CID 154770299

IUPAC1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCCc1onc(C)c1NC(=O)NCc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C13H16F3N5O2/c1-4-9-11(7(2)20-23-9)18-12(22)17-6-8-5-10(13(14,15)16)19-21(8)3/h5H,4,6H2,1-3H3,(H2,17,18,22)
InChIKeyZPWFGZNTHHNZQC-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.62
Rot. Bonds4

About 1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 154770299) has the molecular formula C13H16F3N5O2 and a molecular weight of 331.30 g/mol. Its IUPAC name is 1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID154770299
Molecular FormulaC13H16F3N5O2
Molecular Weight331.30 g/mol
Exact Mass331.13
IUPAC Name1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCCc1onc(C)c1NC(=O)NCc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C13H16F3N5O2/c1-4-9-11(7(2)20-23-9)18-12(22)17-6-8-5-10(13(14,15)16)19-21(8)3/h5H,4,6H2,1-3H3,(H2,17,18,22)
InChIKeyZPWFGZNTHHNZQC-UHFFFAOYSA-N
XLogP2.62
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 154770299) is 1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is CCc1onc(C)c1NC(=O)NCc1cc(C(F)(F)F)nn1C.
What is the InChIKey of 1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is ZPWFGZNTHHNZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O2/c1-4-9-11(7(2)20-23-9)18-12(22)17-6-8-5-10(13(14,15)16)19-21(8)3/h5H,4,6H2,1-3H3,(H2,17,18,22).
What are the key properties of 1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 331.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-3-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 154770299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).