1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea

C23H17Cl3N4O2 — CID 3731288

IUPAC1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea
SMILESCOc1ccc(NC(=O)Nc2cnn(-c3c(Cl)cc(Cl)cc3Cl)c2-c2ccccc2)cc1
InChIInChI=1S/C23H17Cl3N4O2/c1-32-17-9-7-16(8-10-17)28-23(31)29-20-13-27-30(21(20)14-5-3-2-4-6-14)22-18(25)11-15(24)12-19(22)26/h2-13H,1H3,(H2,28,29,31)
InChIKeyBGKORULTAIGJKD-UHFFFAOYSA-N
MW487.77 g/mol
LogP7.15
Rot. Bonds5

About 1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea

1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea (PubChem CID 3731288) has the molecular formula C23H17Cl3N4O2 and a molecular weight of 487.77 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea
PubChem CID3731288
Molecular FormulaC23H17Cl3N4O2
Molecular Weight487.77 g/mol
Exact Mass486.04
IUPAC Name1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea
SMILESCOc1ccc(NC(=O)Nc2cnn(-c3c(Cl)cc(Cl)cc3Cl)c2-c2ccccc2)cc1
InChIInChI=1S/C23H17Cl3N4O2/c1-32-17-9-7-16(8-10-17)28-23(31)29-20-13-27-30(21(20)14-5-3-2-4-6-14)22-18(25)11-15(24)12-19(22)26/h2-13H,1H3,(H2,28,29,31)
InChIKeyBGKORULTAIGJKD-UHFFFAOYSA-N
XLogP7.15
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.77
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea (CID 3731288) is 1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea is COc1ccc(NC(=O)Nc2cnn(-c3c(Cl)cc(Cl)cc3Cl)c2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea?
The InChIKey is BGKORULTAIGJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N4O2/c1-32-17-9-7-16(8-10-17)28-23(31)29-20-13-27-30(21(20)14-5-3-2-4-6-14)22-18(25)11-15(24)12-19(22)26/h2-13H,1H3,(H2,28,29,31).
What are the key properties of 1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea?
1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea has a molecular weight of 487.77 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[5-phenyl-1-(2,4,6-trichlorophenyl)pyrazol-4-yl]urea is sourced from PubChem (CID 3731288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).