1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea

C29H24N4O2 — CID 2811282

IUPAC1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C29H24N4O2/c34-29(30-24-16-18-26(19-17-24)35-21-22-10-4-1-5-11-22)31-28-20-27(23-12-6-2-7-13-23)32-33(28)25-14-8-3-9-15-25/h1-20H,21H2,(H2,30,31,34)
InChIKeyJXJQMBRTGDKWPC-UHFFFAOYSA-N
MW460.54 g/mol
LogP6.76
Rot. Bonds7

About 1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea

1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea (PubChem CID 2811282) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea
PubChem CID2811282
Molecular FormulaC29H24N4O2
Molecular Weight460.54 g/mol
Exact Mass460.19
IUPAC Name1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C29H24N4O2/c34-29(30-24-16-18-26(19-17-24)35-21-22-10-4-1-5-11-22)31-28-20-27(23-12-6-2-7-13-23)32-33(28)25-14-8-3-9-15-25/h1-20H,21H2,(H2,30,31,34)
InChIKeyJXJQMBRTGDKWPC-UHFFFAOYSA-N
XLogP6.76
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea?
The IUPAC name of 1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea (CID 2811282) is 1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea.
What is the SMILES notation for 1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea?
The canonical SMILES for 1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea is O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cc(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea?
The InChIKey is JXJQMBRTGDKWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O2/c34-29(30-24-16-18-26(19-17-24)35-21-22-10-4-1-5-11-22)31-28-20-27(23-12-6-2-7-13-23)32-33(28)25-14-8-3-9-15-25/h1-20H,21H2,(H2,30,31,34).
What are the key properties of 1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea?
1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea has a molecular weight of 460.54 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-diphenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea is sourced from PubChem (CID 2811282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).