1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea

C22H15Cl3N4O — CID 10344117

IUPAC1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl3N4O/c23-15-6-8-19(9-7-15)29-21(13-20(28-29)14-4-2-1-3-5-14)27-22(30)26-18-11-16(24)10-17(25)12-18/h1-13H,(H2,26,27,30)
InChIKeyNLDBPBGBWGDQCL-UHFFFAOYSA-N
MW457.75 g/mol
LogP7.14
Rot. Bonds4

About 1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea

1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea (PubChem CID 10344117) has the molecular formula C22H15Cl3N4O and a molecular weight of 457.75 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea
PubChem CID10344117
Molecular FormulaC22H15Cl3N4O
Molecular Weight457.75 g/mol
Exact Mass456.03
IUPAC Name1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl3N4O/c23-15-6-8-19(9-7-15)29-21(13-20(28-29)14-4-2-1-3-5-14)27-22(30)26-18-11-16(24)10-17(25)12-18/h1-13H,(H2,26,27,30)
InChIKeyNLDBPBGBWGDQCL-UHFFFAOYSA-N
XLogP7.14
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.75
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea (CID 10344117) is 1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea is O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(-c2ccccc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is NLDBPBGBWGDQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N4O/c23-15-6-8-19(9-7-15)29-21(13-20(28-29)14-4-2-1-3-5-14)27-22(30)26-18-11-16(24)10-17(25)12-18/h1-13H,(H2,26,27,30).
What are the key properties of 1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea?
1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 457.75 g/mol, XLogP of 7.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 10344117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).