1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea

C27H26N6O3 — CID 46228508

IUPAC1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIInChI=1S/C27H26N6O3/c1-27(2,3)22-16-23(33(32-22)18-10-5-4-6-11-18)30-25(34)28-17-9-7-12-19(15-17)36-21-14-8-13-20-24(21)31-26(35)29-20/h4-16H,1-3H3,(H2,28,30,34)(H2,29,31,35)
InChIKeyYLQMVIRZBOJBCV-UHFFFAOYSA-N
MW482.54 g/mol
LogP5.78
Rot. Bonds5

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea (PubChem CID 46228508) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
PubChem CID46228508
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIInChI=1S/C27H26N6O3/c1-27(2,3)22-16-23(33(32-22)18-10-5-4-6-11-18)30-25(34)28-17-9-7-12-19(15-17)36-21-14-8-13-20-24(21)31-26(35)29-20/h4-16H,1-3H3,(H2,28,30,34)(H2,29,31,35)
InChIKeyYLQMVIRZBOJBCV-UHFFFAOYSA-N
XLogP5.78
TPSA116.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea (CID 46228508) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
The InChIKey is YLQMVIRZBOJBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-27(2,3)22-16-23(33(32-22)18-10-5-4-6-11-18)30-25(34)28-17-9-7-12-19(15-17)36-21-14-8-13-20-24(21)31-26(35)29-20/h4-16H,1-3H3,(H2,28,30,34)(H2,29,31,35).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea has a molecular weight of 482.54 g/mol, XLogP of 5.78, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea is sourced from PubChem (CID 46228508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).