ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate

C24H21N3O7 — CID 46457820

IUPACethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C24H21N3O7/c1-4-32-24(29)23-21(12-26(25-23)17-5-7-18(8-6-17)27(30)31)33-13-16-11-22(28)34-20-10-15(3)14(2)9-19(16)20/h5-12H,4,13H2,1-3H3
InChIKeyQSHCRCDAMNXEKP-UHFFFAOYSA-N
MW463.45 g/mol
LogP4.26
Rot. Bonds7

About ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate

ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 46457820) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
PubChem CID46457820
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Nameethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C24H21N3O7/c1-4-32-24(29)23-21(12-26(25-23)17-5-7-18(8-6-17)27(30)31)33-13-16-11-22(28)34-20-10-15(3)14(2)9-19(16)20/h5-12H,4,13H2,1-3H3
InChIKeyQSHCRCDAMNXEKP-UHFFFAOYSA-N
XLogP4.26
TPSA126.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55753678
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(propan-2-ylamino)ethoxy]pyrazole-3-carboxylate
CID 55697793
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 56520701
ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46457928
ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753448
(4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703381
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46484268
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684739
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate
CID 46484270

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate (CID 46457820) is ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCc1cc(=O)oc2cc(C)c(C)cc12.
What is the InChIKey of ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is QSHCRCDAMNXEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7/c1-4-32-24(29)23-21(12-26(25-23)17-5-7-18(8-6-17)27(30)31)33-13-16-11-22(28)34-20-10-15(3)14(2)9-19(16)20/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 463.45 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46457820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).