(7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate

C20H21N3O5 — CID 42928948

IUPAC(7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCC(=O)Nc1ccc2c(COC(=O)Cc3c(C)nn(C)c3C)cc(=O)oc2c1
InChIInChI=1S/C20H21N3O5/c1-11-17(12(2)23(4)22-11)9-19(25)27-10-14-7-20(26)28-18-8-15(21-13(3)24)5-6-16(14)18/h5-8H,9-10H2,1-4H3,(H,21,24)
InChIKeyQZBISDVYXRFJFK-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.39
Rot. Bonds5

About (7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate

(7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate (PubChem CID 42928948) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is (7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name(7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
PubChem CID42928948
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name(7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
SMILESCC(=O)Nc1ccc2c(COC(=O)Cc3c(C)nn(C)c3C)cc(=O)oc2c1
InChIInChI=1S/C20H21N3O5/c1-11-17(12(2)23(4)22-11)9-19(25)27-10-14-7-20(26)28-18-8-15(21-13(3)24)5-6-16(14)18/h5-8H,9-10H2,1-4H3,(H,21,24)
InChIKeyQZBISDVYXRFJFK-UHFFFAOYSA-N
XLogP2.39
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.39
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 2-(4-ethoxyphenyl)acetate
CID 16506936
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 18076997
(7-acetamido-2-oxochromen-4-yl)methyl 3-phenothiazin-10-ylpropanoate
CID 2483720
(7-acetamido-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 42920985
(7-acetamido-2-oxochromen-4-yl)methyl 4-tert-butylbenzoate
CID 46790353
(7-acetamido-2-oxochromen-4-yl)methyl (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 6212008
(7-acetamido-2-oxochromen-4-yl)methyl 3,4-difluorobenzoate
CID 46816359
(7-acetamido-2-oxochromen-4-yl)methyl 2-bromo-5-fluorobenzoate
CID 16565840
(7-acetamido-2-oxochromen-4-yl)methyl 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 55394614
(7-acetamido-2-oxochromen-4-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325652
(7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 94732870
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(3,4-dimethylphenyl)acetate
CID 7904603

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The IUPAC name of (7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate (CID 42928948) is (7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate.
What is the SMILES notation for (7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The canonical SMILES for (7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate is CC(=O)Nc1ccc2c(COC(=O)Cc3c(C)nn(C)c3C)cc(=O)oc2c1.
What is the InChIKey of (7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
The InChIKey is QZBISDVYXRFJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-11-17(12(2)23(4)22-11)9-19(25)27-10-14-7-20(26)28-18-8-15(21-13(3)24)5-6-16(14)18/h5-8H,9-10H2,1-4H3,(H,21,24).
What are the key properties of (7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate?
(7-acetamido-2-oxochromen-4-yl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate has a molecular weight of 383.40 g/mol, XLogP of 2.39, 5 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 2-(1,3,5-trimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 42928948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).