N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide

C28H23N3O4 — CID 26117124

IUPACN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H23N3O4/c32-26(19-34-24-13-11-21-12-14-27(33)35-25(21)15-24)29-16-23-18-31(17-20-7-3-1-4-8-20)30-28(23)22-9-5-2-6-10-22/h1-15,18H,16-17,19H2,(H,29,32)
InChIKeyDITRHBQWSFQHNT-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.40
Rot. Bonds8

About N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide

N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide (PubChem CID 26117124) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide
PubChem CID26117124
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC NameN-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H23N3O4/c32-26(19-34-24-13-11-21-12-14-27(33)35-25(21)15-24)29-16-23-18-31(17-20-7-3-1-4-8-20)30-28(23)22-9-5-2-6-10-22/h1-15,18H,16-17,19H2,(H,29,32)
InChIKeyDITRHBQWSFQHNT-UHFFFAOYSA-N
XLogP4.40
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxochromen-7-yl)oxy-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55619201
2-(2-oxochromen-7-yl)oxy-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39503721
N-[2-(3-chlorophenyl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 8882460
N-[3-(benzimidazol-1-yl)propyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 51221936
2-(1,3-benzothiazol-2-ylmethoxy)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]acetamide
CID 24610569
N-[(6-methyl-2-pyridinyl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 87041237
N-benzhydryl-2-(2-oxochromen-7-yl)oxyacetamide
CID 2128769
N,N-dimethyl-3-[[[2-(2-oxochromen-7-yl)oxyacetyl]amino]methyl]benzamide
CID 46401405
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 78862908
N-[3-[[[2-(2-oxochromen-7-yl)oxyacetyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 55954154
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 24610550
(2R)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-methoxypropanamide
CID 51966415

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide (CID 26117124) is N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide is O=C(COc1ccc2ccc(=O)oc2c1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide?
The InChIKey is DITRHBQWSFQHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c32-26(19-34-24-13-11-21-12-14-27(33)35-25(21)15-24)29-16-23-18-31(17-20-7-3-1-4-8-20)30-28(23)22-9-5-2-6-10-22/h1-15,18H,16-17,19H2,(H,29,32).
What are the key properties of N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide?
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide has a molecular weight of 465.51 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 26117124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).