1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea

C13H17F2N5O2 — CID 167841387

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea
SMILESCn1ncc(NC(=O)Nc2cc(C(C)(C)C)on2)c1C(F)F
InChIInChI=1S/C13H17F2N5O2/c1-13(2,3)8-5-9(19-22-8)18-12(21)17-7-6-16-20(4)10(7)11(14)15/h5-6,11H,1-4H3,(H2,17,18,19,21)
InChIKeyMJGNLSQTYCLBEL-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.29
Rot. Bonds3

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea (PubChem CID 167841387) has the molecular formula C13H17F2N5O2 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea
PubChem CID167841387
Molecular FormulaC13H17F2N5O2
Molecular Weight313.31 g/mol
Exact Mass313.14
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea
SMILESCn1ncc(NC(=O)Nc2cc(C(C)(C)C)on2)c1C(F)F
InChIInChI=1S/C13H17F2N5O2/c1-13(2,3)8-5-9(19-22-8)18-12(21)17-7-6-16-20(4)10(7)11(14)15/h5-6,11H,1-4H3,(H2,17,18,19,21)
InChIKeyMJGNLSQTYCLBEL-UHFFFAOYSA-N
XLogP3.29
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea (CID 167841387) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea is Cn1ncc(NC(=O)Nc2cc(C(C)(C)C)on2)c1C(F)F.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea?
The InChIKey is MJGNLSQTYCLBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N5O2/c1-13(2,3)8-5-9(19-22-8)18-12(21)17-7-6-16-20(4)10(7)11(14)15/h5-6,11H,1-4H3,(H2,17,18,19,21).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea has a molecular weight of 313.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]urea is sourced from PubChem (CID 167841387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).