N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide

C28H27N5O3 — CID 46228823

IUPACN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1
InChIInChI=1S/C28H27N5O3/c1-17-11-13-19(14-12-17)33-24(16-23(32-33)28(2,3)4)30-26(34)18-7-5-8-20(15-18)36-22-10-6-9-21-25(22)31-27(35)29-21/h5-16H,1-4H3,(H,30,34)(H2,29,31,35)
InChIKeyLBXAMVYVKDHJBT-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.69
Rot. Bonds5

About N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide (PubChem CID 46228823) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide
PubChem CID46228823
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide
SMILESCc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1
InChIInChI=1S/C28H27N5O3/c1-17-11-13-19(14-12-17)33-24(16-23(32-33)28(2,3)4)30-26(34)18-7-5-8-20(15-18)36-22-10-6-9-21-25(22)31-27(35)29-21/h5-16H,1-4H3,(H,30,34)(H2,29,31,35)
InChIKeyLBXAMVYVKDHJBT-UHFFFAOYSA-N
XLogP5.69
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide?
The IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide (CID 46228823) is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide?
The canonical SMILES for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide?
The InChIKey is LBXAMVYVKDHJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-17-11-13-19(14-12-17)33-24(16-23(32-33)28(2,3)4)30-26(34)18-7-5-8-20(15-18)36-22-10-6-9-21-25(22)31-27(35)29-21/h5-16H,1-4H3,(H,30,34)(H2,29,31,35).
What are the key properties of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide?
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide has a molecular weight of 481.56 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide is sourced from PubChem (CID 46228823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).