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

C27H25FN6O3 — CID 46228509

IUPAC1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-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(-c2ccc(F)cc2)n1
InChIInChI=1S/C27H25FN6O3/c1-27(2,3)22-15-23(34(33-22)18-12-10-16(28)11-13-18)31-25(35)29-17-6-4-7-19(14-17)37-21-9-5-8-20-24(21)32-26(36)30-20/h4-15H,1-3H3,(H2,29,31,35)(H2,30,32,36)
InChIKeyYCNRRZMWIXOTRY-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.91
Rot. Bonds5

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

1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea (PubChem CID 46228509) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea
PubChem CID46228509
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-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(-c2ccc(F)cc2)n1
InChIInChI=1S/C27H25FN6O3/c1-27(2,3)22-15-23(34(33-22)18-12-10-16(28)11-13-18)31-25(35)29-17-6-4-7-19(14-17)37-21-9-5-8-20-24(21)32-26(36)30-20/h4-15H,1-3H3,(H2,29,31,35)(H2,30,32,36)
InChIKeyYCNRRZMWIXOTRY-UHFFFAOYSA-N
XLogP5.91
TPSA116.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.91
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-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea (CID 46228509) is 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-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-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-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(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
The InChIKey is YCNRRZMWIXOTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-27(2,3)22-15-23(34(33-22)18-12-10-16(28)11-13-18)31-25(35)29-17-6-4-7-19(14-17)37-21-9-5-8-20-24(21)32-26(36)30-20/h4-15H,1-3H3,(H2,29,31,35)(H2,30,32,36).
What are the key properties of 1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea?
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea has a molecular weight of 500.53 g/mol, XLogP of 5.91, 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-(4-fluorophenyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]urea is sourced from PubChem (CID 46228509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).