tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

C29H34ClN5O5S — CID 146569103

IUPACtert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1
InChIInChI=1S/C29H34ClN5O5S/c1-29(2,3)40-28(37)34-15-13-18(14-16-34)5-11-22-25(19-6-9-21(10-7-19)41(4,38)39)33-35(26(22)36)27-31-23-12-8-20(30)17-24(23)32-27/h6-10,12,17-18,33H,5,11,13-16H2,1-4H3,(H,31,32)
InChIKeyUJHQZZDXCRUXQA-UHFFFAOYSA-N
MW600.14 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 146569103) has the molecular formula C29H34ClN5O5S and a molecular weight of 600.14 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
PubChem CID146569103
Molecular FormulaC29H34ClN5O5S
Molecular Weight600.14 g/mol
Exact Mass599.20
IUPAC Nametert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1
InChIInChI=1S/C29H34ClN5O5S/c1-29(2,3)40-28(37)34-15-13-18(14-16-34)5-11-22-25(19-6-9-21(10-7-19)41(4,38)39)33-35(26(22)36)27-31-23-12-8-20(30)17-24(23)32-27/h6-10,12,17-18,33H,5,11,13-16H2,1-4H3,(H,31,32)
InChIKeyUJHQZZDXCRUXQA-UHFFFAOYSA-N
XLogP5.35
TPSA130.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.14
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (CID 146569103) is tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is UJHQZZDXCRUXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O5S/c1-29(2,3)40-28(37)34-15-13-18(14-16-34)5-11-22-25(19-6-9-21(10-7-19)41(4,38)39)33-35(26(22)36)27-31-23-12-8-20(30)17-24(23)32-27/h6-10,12,17-18,33H,5,11,13-16H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 600.14 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146569103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).