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

C24H18ClF3N4O3 — CID 24959030

IUPAC1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H18ClF3N4O3/c1-15-13-22(32(31-15)18-6-4-5-16(25)14-18)34-21-8-3-2-7-20(21)30-23(33)29-17-9-11-19(12-10-17)35-24(26,27)28/h2-14H,1H3,(H2,29,30,33)
InChIKeyKEIAZMQZETVTNU-UHFFFAOYSA-N
MW502.88 g/mol
LogP7.17
Rot. Bonds6

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

1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 24959030) has the molecular formula C24H18ClF3N4O3 and a molecular weight of 502.88 g/mol. Its IUPAC name is 1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID24959030
Molecular FormulaC24H18ClF3N4O3
Molecular Weight502.88 g/mol
Exact Mass502.10
IUPAC Name1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C24H18ClF3N4O3/c1-15-13-22(32(31-15)18-6-4-5-16(25)14-18)34-21-8-3-2-7-20(21)30-23(33)29-17-9-11-19(12-10-17)35-24(26,27)28/h2-14H,1H3,(H2,29,30,33)
InChIKeyKEIAZMQZETVTNU-UHFFFAOYSA-N
XLogP7.17
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.88
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 24959030) is 1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of 1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is KEIAZMQZETVTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O3/c1-15-13-22(32(31-15)18-6-4-5-16(25)14-18)34-21-8-3-2-7-20(21)30-23(33)29-17-9-11-19(12-10-17)35-24(26,27)28/h2-14H,1H3,(H2,29,30,33).
What are the key properties of 1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 502.88 g/mol, XLogP of 7.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 24959030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).