(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C19H19N3O6 — CID 2547536

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1ccc2c(COC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cc(=O)oc2c1C
InChIInChI=1S/C19H19N3O6/c1-10-5-6-15-14(7-16(23)28-19(15)11(10)2)9-27-17(24)8-21-13(4)18(22(25)26)12(3)20-21/h5-7H,8-9H2,1-4H3
InChIKeyZSPWASXOWGPLBU-UHFFFAOYSA-N
MW385.38 g/mol
LogP2.87
Rot. Bonds5

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 2547536) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID2547536
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCc1ccc2c(COC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cc(=O)oc2c1C
InChIInChI=1S/C19H19N3O6/c1-10-5-6-15-14(7-16(23)28-19(15)11(10)2)9-27-17(24)8-21-13(4)18(22(25)26)12(3)20-21/h5-7H,8-9H2,1-4H3
InChIKeyZSPWASXOWGPLBU-UHFFFAOYSA-N
XLogP2.87
TPSA117.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4261016
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906752
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-amino-4-nitrobenzoate
CID 18084943
(4-tert-butylphenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869257
(3-bromophenyl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7875383
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 4027476
methyl 4-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]oxymethyl]benzoate
CID 7869432
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3620869
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 5029758
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9487111

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 2547536) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is Cc1ccc2c(COC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is ZSPWASXOWGPLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-10-5-6-15-14(7-16(23)28-19(15)11(10)2)9-27-17(24)8-21-13(4)18(22(25)26)12(3)20-21/h5-7H,8-9H2,1-4H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 385.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 2547536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).