1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea

C27H28N4O2 — CID 162667400

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C27H28N4O2/c1-27(2,3)24-18-25(31(30-24)22-12-8-5-9-13-22)29-26(32)28-21-14-16-23(17-15-21)33-19-20-10-6-4-7-11-20/h4-18H,19H2,1-3H3,(H2,28,29,32)
InChIKeySYYFEXMZLXEFEH-UHFFFAOYSA-N
MW440.55 g/mol
LogP6.39
Rot. Bonds6

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea (PubChem CID 162667400) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea
PubChem CID162667400
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C27H28N4O2/c1-27(2,3)24-18-25(31(30-24)22-12-8-5-9-13-22)29-26(32)28-21-14-16-23(17-15-21)33-19-20-10-6-4-7-11-20/h4-18H,19H2,1-3H3,(H2,28,29,32)
InChIKeySYYFEXMZLXEFEH-UHFFFAOYSA-N
XLogP6.39
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea (CID 162667400) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(OCc3ccccc3)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea?
The InChIKey is SYYFEXMZLXEFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-27(2,3)24-18-25(31(30-24)22-12-8-5-9-13-22)29-26(32)28-21-14-16-23(17-15-21)33-19-20-10-6-4-7-11-20/h4-18H,19H2,1-3H3,(H2,28,29,32).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea has a molecular weight of 440.55 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-(4-phenylmethoxyphenyl)urea is sourced from PubChem (CID 162667400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).