1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea

C21H24N4O — CID 11057181

IUPAC1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)NCc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H24N4O/c1-21(2,3)18-14-19(25(24-18)17-12-8-5-9-13-17)23-20(26)22-15-16-10-6-4-7-11-16/h4-14H,15H2,1-3H3,(H2,22,23,26)
InChIKeySLHFXBSSLHCOHI-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.49
Rot. Bonds4

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

1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea (PubChem CID 11057181) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
PubChem CID11057181
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea
SMILESCC(C)(C)c1cc(NC(=O)NCc2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C21H24N4O/c1-21(2,3)18-14-19(25(24-18)17-12-8-5-9-13-17)23-20(26)22-15-16-10-6-4-7-11-16/h4-14H,15H2,1-3H3,(H2,22,23,26)
InChIKeySLHFXBSSLHCOHI-UHFFFAOYSA-N
XLogP4.49
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea (CID 11057181) is 1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea is CC(C)(C)c1cc(NC(=O)NCc2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea?
The InChIKey is SLHFXBSSLHCOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-21(2,3)18-14-19(25(24-18)17-12-8-5-9-13-17)23-20(26)22-15-16-10-6-4-7-11-16/h4-14H,15H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea?
1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea has a molecular weight of 348.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-tert-butyl-1-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 11057181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).