1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C25H21F3N4O3 — CID 25099564

IUPAC1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2C)n1
InChIInChI=1S/C25H21F3N4O3/c1-16-7-3-5-9-21(16)32-23(15-17(2)31-32)34-22-10-6-4-8-20(22)30-24(33)29-18-11-13-19(14-12-18)35-25(26,27)28/h3-15H,1-2H3,(H2,29,30,33)
InChIKeyFITFHSPEKBWMGC-UHFFFAOYSA-N
MW482.46 g/mol
LogP6.82
Rot. Bonds6

About 1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 25099564) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID25099564
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2C)n1
InChIInChI=1S/C25H21F3N4O3/c1-16-7-3-5-9-21(16)32-23(15-17(2)31-32)34-22-10-6-4-8-20(22)30-24(33)29-18-11-13-19(14-12-18)35-25(26,27)28/h3-15H,1-2H3,(H2,29,30,33)
InChIKeyFITFHSPEKBWMGC-UHFFFAOYSA-N
XLogP6.82
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 25099564) is 1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2ccccc2C)n1.
What is the InChIKey of 1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is FITFHSPEKBWMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c1-16-7-3-5-9-21(16)32-23(15-17(2)31-32)34-22-10-6-4-8-20(22)30-24(33)29-18-11-13-19(14-12-18)35-25(26,27)28/h3-15H,1-2H3,(H2,29,30,33).
What are the key properties of 1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 482.46 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 25099564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).