N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide

C25H26N4O4 — CID 24790605

IUPACN-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide
SMILESCOC(C(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(C=O)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H26N4O4/c1-33-23(19-5-3-2-4-6-19)24(31)27-22-11-14-26-29(22)21-12-15-28(16-13-21)25(32)20-9-7-18(17-30)8-10-20/h2-11,14,17,21,23H,12-13,15-16H2,1H3,(H,27,31)
InChIKeyVJTRXMHUJMJXSQ-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.50
Rot. Bonds7

About N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide

N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide (PubChem CID 24790605) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide
PubChem CID24790605
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide
SMILESCOC(C(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(C=O)cc2)CC1)c1ccccc1
InChIInChI=1S/C25H26N4O4/c1-33-23(19-5-3-2-4-6-19)24(31)27-22-11-14-26-29(22)21-12-15-28(16-13-21)25(32)20-9-7-18(17-30)8-10-20/h2-11,14,17,21,23H,12-13,15-16H2,1H3,(H,27,31)
InChIKeyVJTRXMHUJMJXSQ-UHFFFAOYSA-N
XLogP3.50
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide?
The IUPAC name of N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide (CID 24790605) is N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide.
What is the SMILES notation for N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide?
The canonical SMILES for N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide is COC(C(=O)Nc1ccnn1C1CCN(C(=O)c2ccc(C=O)cc2)CC1)c1ccccc1.
What is the InChIKey of N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide?
The InChIKey is VJTRXMHUJMJXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-33-23(19-5-3-2-4-6-19)24(31)27-22-11-14-26-29(22)21-12-15-28(16-13-21)25(32)20-9-7-18(17-30)8-10-20/h2-11,14,17,21,23H,12-13,15-16H2,1H3,(H,27,31).
What are the key properties of N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide?
N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide has a molecular weight of 446.51 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-formylbenzoyl)piperidin-4-yl]pyrazol-3-yl]-2-methoxy-2-phenylacetamide is sourced from PubChem (CID 24790605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).