2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one

C23H30ClN5O4S — CID 163202451

IUPAC2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1
InChIInChI=1S/C23H30ClN5O4S/c1-34(31,32)28-10-6-16(7-11-28)21-18(4-2-15-8-12-33-13-9-15)22(30)29(27-21)23-25-19-5-3-17(24)14-20(19)26-23/h3,5,14-16,27H,2,4,6-13H2,1H3,(H,25,26)
InChIKeyCRIYNXFLVSBCMC-UHFFFAOYSA-N
MW508.04 g/mol
LogP3.19
Rot. Bonds6

About 2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one

2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one (PubChem CID 163202451) has the molecular formula C23H30ClN5O4S and a molecular weight of 508.04 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
PubChem CID163202451
Molecular FormulaC23H30ClN5O4S
Molecular Weight508.04 g/mol
Exact Mass507.17
IUPAC Name2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1
InChIInChI=1S/C23H30ClN5O4S/c1-34(31,32)28-10-6-16(7-11-28)21-18(4-2-15-8-12-33-13-9-15)22(30)29(27-21)23-25-19-5-3-17(24)14-20(19)26-23/h3,5,14-16,27H,2,4,6-13H2,1H3,(H,25,26)
InChIKeyCRIYNXFLVSBCMC-UHFFFAOYSA-N
XLogP3.19
TPSA113.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.04
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 146569104
5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
CID 146569152
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-1H-pyrazol-3-one
CID 155924839
2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one
CID 146569148
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazol-3-one
CID 166041564
1-[4-[2-[1-(5-chloro-1H-benzimidazol-2-yl)-3-cyclopropyl-5-hydroxy-pyrazol-4-yl]ethyl]-1-piperidyl]-2-hydroxy-2-methyl-propan-1-one
CID 146485760
isopropyl 4-[1-(5-chloro-1H-benzimidazol-2-yl)-5-hydroxy-4-(2-tetrahydropyran-4-ylethyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 146485868
2-(5-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-piperidyl)ethyl]pyrazol-3-ol
CID 146568869
isopropyl 4-[1-(1H-benzimidazol-2-yl)-5-hydroxy-4-(2-tetrahydropyran-4-ylethyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 146568919
tert-butyl 4-[2-[1-(5-chloro-1H-benzimidazol-2-yl)-5-hydroxy-3-(4-methylsulfonylphenyl)pyrazol-4-yl]ethyl]piperidine-1-carboxylate
CID 146569103
2-(5-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-tetrahydropyran-4-ylethyl)pyrazol-3-ol
CID 146569158
4-[1-(1H-benzimidazol-2-yl)-5-hydroxy-4-(2-tetrahydropyran-4-ylethyl)pyrazol-3-yl]-N,N-dimethyl-piperidine-1-sulfonamide
CID 163202242

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one (CID 163202451) is 2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one is CS(=O)(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.
What is the InChIKey of 2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The InChIKey is CRIYNXFLVSBCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O4S/c1-34(31,32)28-10-6-16(7-11-28)21-18(4-2-15-8-12-33-13-9-15)22(30)29(27-21)23-25-19-5-3-17(24)14-20(19)26-23/h3,5,14-16,27H,2,4,6-13H2,1H3,(H,25,26).
What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one has a molecular weight of 508.04 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-benzimidazol-2-yl)-5-(1-methylsulfonylpiperidin-4-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 163202451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).