1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide

C28H27N5O3 — CID 46228731

IUPAC1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C28H27N5O3/c1-28(2,3)24-16-22(33(32-24)17-18-9-5-4-6-10-18)26(34)29-19-11-7-12-20(15-19)36-23-14-8-13-21-25(23)31-27(35)30-21/h4-16H,17H2,1-3H3,(H,29,34)(H2,30,31,35)
InChIKeyCVWCSKRVIKNZLI-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.44
Rot. Bonds6

About 1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide

1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide (PubChem CID 46228731) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide
PubChem CID46228731
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(Cc2ccccc2)n1
InChIInChI=1S/C28H27N5O3/c1-28(2,3)24-16-22(33(32-24)17-18-9-5-4-6-10-18)26(34)29-19-11-7-12-20(15-19)36-23-14-8-13-21-25(23)31-27(35)30-21/h4-16H,17H2,1-3H3,(H,29,34)(H2,30,31,35)
InChIKeyCVWCSKRVIKNZLI-UHFFFAOYSA-N
XLogP5.44
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-5-methyl-N-[3-[[3-[(E)-2-phenylethenyl]-1H-indazol-6-yl]oxy]phenyl]pyrazole-3-carboxamide
CID 22978081
3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-1-phenylpyrazole-5-carboxamide
CID 46228767
N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-1-phenyl-3-propan-2-ylpyrazole-5-carboxamide
CID 46228768
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide
CID 46228822
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]benzamide
CID 46228823
N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46228766
2,5-dimethyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-3-carboxamide
CID 46228729
N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-2-phenylpyrazole-3-carboxamide
CID 46228730
N-(2-ethoxyphenyl)-2-(1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2(1H)-yl)acetamide
CID 91917257
1-[2-(2-methoxyanilino)-2-oxoethyl]-N-(3-methoxyphenyl)indazole-3-carboxamide
CID 178304058
N-Benzyl-2-tert-butyl-5-(3-methoxyphenyl)-6-methyl-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 50757246
N-(2,5-dimethoxyphenyl)-2-(1-oxo-7,8,9,10-tetrahydro-[1,2,4]triazino[4,5-b]indazol-2(1H)-yl)acetamide
CID 27441053

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide (CID 46228731) is 1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide?
The InChIKey is CVWCSKRVIKNZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-28(2,3)24-16-22(33(32-24)17-18-9-5-4-6-10-18)26(34)29-19-11-7-12-20(15-19)36-23-14-8-13-21-25(23)31-27(35)30-21/h4-16H,17H2,1-3H3,(H,29,34)(H2,30,31,35).
What are the key properties of 1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide?
1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 46228731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).