3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one

C23H21N3O5 — CID 155814790

IUPAC3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)n3[nH]c(=O)cc3N)ccc12
InChIInChI=1S/C23H21N3O5/c1-13-16-8-9-18(30-12-21(28)26-19(24)11-20(27)25-26)14(2)22(16)31-23(29)17(13)10-15-6-4-3-5-7-15/h3-9,11H,10,12,24H2,1-2H3,(H,25,27)
InChIKeyOUWKAZDRMFDMDI-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.79
Rot. Bonds5

About 3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one

3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one (PubChem CID 155814790) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one
PubChem CID155814790
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one
SMILESCc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)n3[nH]c(=O)cc3N)ccc12
InChIInChI=1S/C23H21N3O5/c1-13-16-8-9-18(30-12-21(28)26-19(24)11-20(27)25-26)14(2)22(16)31-23(29)17(13)10-15-6-4-3-5-7-15/h3-9,11H,10,12,24H2,1-2H3,(H,25,27)
InChIKeyOUWKAZDRMFDMDI-UHFFFAOYSA-N
XLogP2.79
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one
CID 1306509
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4900576
3-benzyl-4,8-dimethyl-7-pentoxychromen-2-one
CID 22310303
(1S,9S)-11-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163087820
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(4-cyanophenyl)acetamide
CID 2351725
3-benzyl-7-[2-(4-chlorophenyl)-2-hydroxyiminoethoxy]-4,8-dimethylchromen-2-one
CID 3754438
2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
CID 4972948
5-methyl-2-[2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxyacetyl]-1H-pyrazol-3-one
CID 46933632
3-benzyl-4,8-dimethyl-7-[(2E)-2-[(4-nitrophenyl)hydrazinylidene]propoxy]chromen-2-one
CID 44669853
7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one
CID 124870508
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one?
The IUPAC name of 3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one (CID 155814790) is 3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one.
What is the SMILES notation for 3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one?
The canonical SMILES for 3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)n3[nH]c(=O)cc3N)ccc12.
What is the InChIKey of 3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one?
The InChIKey is OUWKAZDRMFDMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13-16-8-9-18(30-12-21(28)26-19(24)11-20(27)25-26)14(2)22(16)31-23(29)17(13)10-15-6-4-3-5-7-15/h3-9,11H,10,12,24H2,1-2H3,(H,25,27).
What are the key properties of 3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one?
3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one has a molecular weight of 419.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetyl]-1H-pyrazol-5-one is sourced from PubChem (CID 155814790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).