1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C24H17Cl2F3N4O3 — CID 24959400

IUPAC1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C24H17Cl2F3N4O3/c1-14-13-21(33(32-14)22-17(25)5-4-6-18(22)26)35-20-8-3-2-7-19(20)31-23(34)30-15-9-11-16(12-10-15)36-24(27,28)29/h2-13H,1H3,(H2,30,31,34)
InChIKeyREOBWMGLRAZVGJ-UHFFFAOYSA-N
MW537.33 g/mol
LogP7.82
Rot. Bonds6

About 1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 24959400) has the molecular formula C24H17Cl2F3N4O3 and a molecular weight of 537.33 g/mol. Its IUPAC name is 1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID24959400
Molecular FormulaC24H17Cl2F3N4O3
Molecular Weight537.33 g/mol
Exact Mass536.06
IUPAC Name1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2c(Cl)cccc2Cl)n1
InChIInChI=1S/C24H17Cl2F3N4O3/c1-14-13-21(33(32-14)22-17(25)5-4-6-18(22)26)35-20-8-3-2-7-19(20)31-23(34)30-15-9-11-16(12-10-15)36-24(27,28)29/h2-13H,1H3,(H2,30,31,34)
InChIKeyREOBWMGLRAZVGJ-UHFFFAOYSA-N
XLogP7.82
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.33
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 24959400) is 1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is REOBWMGLRAZVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N4O3/c1-14-13-21(33(32-14)22-17(25)5-4-6-18(22)26)35-20-8-3-2-7-19(20)31-23(34)30-15-9-11-16(12-10-15)36-24(27,28)29/h2-13H,1H3,(H2,30,31,34).
What are the key properties of 1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 537.33 g/mol, XLogP of 7.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2,6-dichlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 24959400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).