(7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate

C23H19N3O5 — CID 16575866

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3cnn(Cc4ccccc4)c3)cc(=O)oc2c1
InChIInChI=1S/C23H19N3O5/c1-15(27)25-19-7-8-20-17(9-22(28)31-21(20)10-19)14-30-23(29)18-11-24-26(13-18)12-16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,25,27)
InChIKeyXOKZRLIPCJBIKP-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.35
Rot. Bonds6

About (7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate

(7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate (PubChem CID 16575866) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate
PubChem CID16575866
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate
SMILESCC(=O)Nc1ccc2c(COC(=O)c3cnn(Cc4ccccc4)c3)cc(=O)oc2c1
InChIInChI=1S/C23H19N3O5/c1-15(27)25-19-7-8-20-17(9-22(28)31-21(20)10-19)14-30-23(29)18-11-24-26(13-18)12-16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,25,27)
InChIKeyXOKZRLIPCJBIKP-UHFFFAOYSA-N
XLogP3.35
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
(7-acetamido-2-oxochromen-4-yl)methyl 5-sulfamoylfuran-2-carboxylate
CID 55643841
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2394646
(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325652
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-acetamido-2-oxochromen-4-yl)methyl 3-(2-methylpropoxy)benzoate
CID 46806207
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394614
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
(7-acetamido-2-oxochromen-4-yl)methyl 3-(methylsulfanylmethyl)-1-benzofuran-2-carboxylate
CID 2553210
(7-acetamido-2-oxochromen-4-yl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2423244
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate (CID 16575866) is (7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate is CC(=O)Nc1ccc2c(COC(=O)c3cnn(Cc4ccccc4)c3)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate?
The InChIKey is XOKZRLIPCJBIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-15(27)25-19-7-8-20-17(9-22(28)31-21(20)10-19)14-30-23(29)18-11-24-26(13-18)12-16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,25,27).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate?
(7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetamido-2-oxochromen-4-yl)methyl 1-benzylpyrazole-4-carboxylate is sourced from PubChem (CID 16575866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).