1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea

C26H23F3N4O2 — CID 24960132

IUPAC1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N4O2/c1-3-18-8-4-6-10-22(18)33-24(16-17(2)32-33)35-23-11-7-5-9-21(23)31-25(34)30-20-14-12-19(13-15-20)26(27,28)29/h4-16H,3H2,1-2H3,(H2,30,31,34)
InChIKeyAPZHFXWYNFBGLT-UHFFFAOYSA-N
MW480.49 g/mol
LogP7.20
Rot. Bonds6

About 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 24960132) has the molecular formula C26H23F3N4O2 and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID24960132
Molecular FormulaC26H23F3N4O2
Molecular Weight480.49 g/mol
Exact Mass480.18
IUPAC Name1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N4O2/c1-3-18-8-4-6-10-22(18)33-24(16-17(2)32-33)35-23-11-7-5-9-21(23)31-25(34)30-20-14-12-19(13-15-20)26(27,28)29/h4-16H,3H2,1-2H3,(H2,30,31,34)
InChIKeyAPZHFXWYNFBGLT-UHFFFAOYSA-N
XLogP7.20
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 24960132) is 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is APZHFXWYNFBGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O2/c1-3-18-8-4-6-10-22(18)33-24(16-17(2)32-33)35-23-11-7-5-9-21(23)31-25(34)30-20-14-12-19(13-15-20)26(27,28)29/h4-16H,3H2,1-2H3,(H2,30,31,34).
What are the key properties of 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 480.49 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24960132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).