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

C22H28ClN5O2 — CID 146569049

IUPAC2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one
SMILESO=c1c(CCC2CCOCC2)c(C2CCNCC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H28ClN5O2/c23-16-2-4-18-19(13-16)26-22(25-18)28-21(29)17(3-1-14-7-11-30-12-8-14)20(27-28)15-5-9-24-10-6-15/h2,4,13-15,24,27H,1,3,5-12H2,(H,25,26)
InChIKeyLIVAOPBXCCYAJW-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.52
Rot. Bonds5

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

2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one (PubChem CID 146569049) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one
PubChem CID146569049
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one
SMILESO=c1c(CCC2CCOCC2)c(C2CCNCC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H28ClN5O2/c23-16-2-4-18-19(13-16)26-22(25-18)28-21(29)17(3-1-14-7-11-30-12-8-14)20(27-28)15-5-9-24-10-6-15/h2,4,13-15,24,27H,1,3,5-12H2,(H,25,26)
InChIKeyLIVAOPBXCCYAJW-UHFFFAOYSA-N
XLogP3.52
TPSA87.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one?
The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one (CID 146569049) is 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one?
The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one is O=c1c(CCC2CCOCC2)c(C2CCNCC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one?
The InChIKey is LIVAOPBXCCYAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c23-16-2-4-18-19(13-16)26-22(25-18)28-21(29)17(3-1-14-7-11-30-12-8-14)20(27-28)15-5-9-24-10-6-15/h2,4,13-15,24,27H,1,3,5-12H2,(H,25,26).
What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one?
2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one has a molecular weight of 429.95 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one is sourced from PubChem (CID 146569049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).