N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

C24H22N4O5 — CID 25478772

IUPACN-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccnn1C1CCN(C(=O)C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H22N4O5/c29-22(16-4-2-1-3-5-16)24(31)27-12-9-18(10-13-27)28-21(8-11-25-28)26-23(30)17-6-7-19-20(14-17)33-15-32-19/h1-8,11,14,18H,9-10,12-13,15H2,(H,26,30)
InChIKeyLHRGTXRJWLVQCS-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.91
Rot. Bonds5

About N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide

N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 25478772) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID25478772
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC NameN-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccnn1C1CCN(C(=O)C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H22N4O5/c29-22(16-4-2-1-3-5-16)24(31)27-12-9-18(10-13-27)28-21(8-11-25-28)26-23(30)17-6-7-19-20(14-17)33-15-32-19/h1-8,11,14,18H,9-10,12-13,15H2,(H,26,30)
InChIKeyLHRGTXRJWLVQCS-UHFFFAOYSA-N
XLogP2.91
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-(furan-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 42392495
N-[2-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 56738776
N-[2-[1-[(2R)-1-phenoxypropan-2-yl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 42401439
N-[2-[1-(spiro[2.5]octane-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 45190290
N-[2-[1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 45250856
N-[2-[1-[(3-acetylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 24790682
N-[2-[1-(oxolan-2-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 56740279
N-[2-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 25292419
N-[2-[1-[3-(2-methylimidazol-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 42289035
N-[2-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 25461156
N-[2-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 29028621
N-(2-cyclohexylpyrazol-3-yl)benzamide
CID 51145839

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide (CID 25478772) is N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccnn1C1CCN(C(=O)C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LHRGTXRJWLVQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c29-22(16-4-2-1-3-5-16)24(31)27-12-9-18(10-13-27)28-21(8-11-25-28)26-23(30)17-6-7-19-20(14-17)33-15-32-19/h1-8,11,14,18H,9-10,12-13,15H2,(H,26,30).
What are the key properties of N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 446.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 25478772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).