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

C24H30ClN5O3 — CID 166041630

IUPAC5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1
InChIInChI=1S/C24H30ClN5O3/c1-15(31)29-10-6-17(7-11-29)22-19(4-2-16-8-12-33-13-9-16)23(32)30(28-22)24-26-20-5-3-18(25)14-21(20)27-24/h3,5,14,16-17,28H,2,4,6-13H2,1H3,(H,26,27)
InChIKeyWTIANCQSVJYLGQ-UHFFFAOYSA-N
MW471.99 g/mol
LogP3.78
Rot. Bonds5

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

5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one (PubChem CID 166041630) has the molecular formula C24H30ClN5O3 and a molecular weight of 471.99 g/mol. Its IUPAC name is 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
PubChem CID166041630
Molecular FormulaC24H30ClN5O3
Molecular Weight471.99 g/mol
Exact Mass471.20
IUPAC Name5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1
InChIInChI=1S/C24H30ClN5O3/c1-15(31)29-10-6-17(7-11-29)22-19(4-2-16-8-12-33-13-9-16)23(32)30(28-22)24-26-20-5-3-18(25)14-21(20)27-24/h3,5,14,16-17,28H,2,4,6-13H2,1H3,(H,26,27)
InChIKeyWTIANCQSVJYLGQ-UHFFFAOYSA-N
XLogP3.78
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.99
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-chloro-1H-benzimidazol-2-yl)-4,5-diphenyl-1H-pyrazol-3-one
CID 76310591
4-benzyl-2-(6-chloro-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one
CID 76332355
1-(6-chloro-1H-benzimidazol-2-yl)-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 16031008
1-(6-chloro-1H-1,3-benzimidazol-2-yl)-N~4~-(3-ethoxypropyl)-4-piperidinecarboxamide
CID 16031006
6-[3-(5-chloro-1H-1,3-benzimidazol-2-yl)propanoyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[3,4-d]pyrimidin-9(1H)-one
CID 87052507
7-[3-(5-chloro-1H-1,3-benzimidazol-2-yl)propanoyl]-2-phenyl-5,6,7,8-tetrahydropyrazolo[1,5-a]pyrido[4,3-d]pyrimidin-9(1H)-one
CID 87052589
2-(5-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-(5-fluoropyrimidin-2-yl)-4-piperidyl]ethyl]pyrazol-3-ol
CID 146485577
[4-[2-[1-(5-chloro-1H-benzimidazol-2-yl)-3-cyclopropyl-5-hydroxy-pyrazol-4-yl]ethyl]-1-piperidyl]-(4-fluorophenyl)methanone
CID 146485776
5-(1-acetylpiperidin-3-yl)-2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
CID 146485889
2-(5-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]pyrazol-3-ol
CID 146568876
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-pyrazol-3-one
CID 146568918
2-(1H-benzimidazol-2-yl)-5-(3-fluorophenyl)-4-(2-tetrahydropyran-4-ylethyl)pyrazol-3-ol
CID 146569072

Frequently Asked Questions

What is the IUPAC name of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one (CID 166041630) is 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one is CC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.
What is the InChIKey of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
The InChIKey is WTIANCQSVJYLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3/c1-15(31)29-10-6-17(7-11-29)22-19(4-2-16-8-12-33-13-9-16)23(32)30(28-22)24-26-20-5-3-18(25)14-21(20)27-24/h3,5,14,16-17,28H,2,4,6-13H2,1H3,(H,26,27).
What are the key properties of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one?
5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one has a molecular weight of 471.99 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 166041630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).