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

C24H25ClN4O4S — CID 146569158

IUPAC2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)cc1
InChIInChI=1S/C24H25ClN4O4S/c1-34(31,32)18-6-3-16(4-7-18)22-19(8-2-15-10-12-33-13-11-15)23(30)29(28-22)24-26-20-9-5-17(25)14-21(20)27-24/h3-7,9,14-15,28H,2,8,10-13H2,1H3,(H,26,27)
InChIKeyGSGUHTXZMGJALA-UHFFFAOYSA-N
MW501.01 g/mol
LogP4.12
Rot. Bonds6

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

2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one (PubChem CID 146569158) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
PubChem CID146569158
Molecular FormulaC24H25ClN4O4S
Molecular Weight501.01 g/mol
Exact Mass500.13
IUPAC Name2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)cc1
InChIInChI=1S/C24H25ClN4O4S/c1-34(31,32)18-6-3-16(4-7-18)22-19(8-2-15-10-12-33-13-11-15)23(30)29(28-22)24-26-20-9-5-17(25)14-21(20)27-24/h3-7,9,14-15,28H,2,8,10-13H2,1H3,(H,26,27)
InChIKeyGSGUHTXZMGJALA-UHFFFAOYSA-N
XLogP4.12
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.01
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one (CID 146569158) is 2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one is CS(=O)(=O)c1ccc(-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-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The InChIKey is GSGUHTXZMGJALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-34(31,32)18-6-3-16(4-7-18)22-19(8-2-15-10-12-33-13-11-15)23(30)29(28-22)24-26-20-9-5-17(25)14-21(20)27-24/h3-7,9,14-15,28H,2,8,10-13H2,1H3,(H,26,27).
What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one has a molecular weight of 501.01 g/mol, XLogP of 4.12, 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-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).