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

C21H16F3N5O2 — CID 2812806

IUPAC1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESCc1onc(-c2ccccc2)c1NC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H16F3N5O2/c1-13-18(19(28-31-13)14-5-3-2-4-6-14)26-20(30)25-15-7-9-16(10-8-15)29-12-11-17(27-29)21(22,23)24/h2-12H,1H3,(H2,25,26,30)
InChIKeyOAPLLPAAPBUUTM-UHFFFAOYSA-N
MW427.39 g/mol
LogP5.50
Rot. Bonds4

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

1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (PubChem CID 2812806) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
PubChem CID2812806
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea
SMILESCc1onc(-c2ccccc2)c1NC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H16F3N5O2/c1-13-18(19(28-31-13)14-5-3-2-4-6-14)26-20(30)25-15-7-9-16(10-8-15)29-12-11-17(27-29)21(22,23)24/h2-12H,1H3,(H2,25,26,30)
InChIKeyOAPLLPAAPBUUTM-UHFFFAOYSA-N
XLogP5.50
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The IUPAC name of 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea (CID 2812806) is 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is Cc1onc(-c2ccccc2)c1NC(=O)Nc1ccc(-n2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
The InChIKey is OAPLLPAAPBUUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-13-18(19(28-31-13)14-5-3-2-4-6-14)26-20(30)25-15-7-9-16(10-8-15)29-12-11-17(27-29)21(22,23)24/h2-12H,1H3,(H2,25,26,30).
What are the key properties of 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea?
1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea has a molecular weight of 427.39 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 2812806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).