ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate

C19H22N4O6S — CID 51565176

IUPACethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C19H22N4O6S/c1-4-29-19(24)17-9-15(23(25)26)10-20-18(17)6-5-16-12(2)21-22(13(16)3)14-7-8-30(27,28)11-14/h5-6,9-10,14H,4,7-8,11H2,1-3H3/b6-5+/t14-/m1/s1
InChIKeyRFRQCBSQRGGNAS-VBROQKIQSA-N
MW434.47 g/mol
LogP2.51
Rot. Bonds6

About ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate

ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate (PubChem CID 51565176) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate
PubChem CID51565176
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Nameethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C19H22N4O6S/c1-4-29-19(24)17-9-15(23(25)26)10-20-18(17)6-5-16-12(2)21-22(13(16)3)14-7-8-30(27,28)11-14/h5-6,9-10,14H,4,7-8,11H2,1-3H3/b6-5+/t14-/m1/s1
InChIKeyRFRQCBSQRGGNAS-VBROQKIQSA-N
XLogP2.51
TPSA134.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47012148
ethyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598221
ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
CID 4808451
ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9039961
ethyl 2-[(E)-2-(7-chloro-1,3-benzodioxol-5-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9040053
(E)-1-(2,4-dimethylphenyl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9211436
(E)-1-(2,5-dimethylfuran-3-yl)-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 9034190
ethyl (E)-2-cyano-3-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 9340776
ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598135
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 9143233
ethyl 2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9398504
ethyl 2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
CID 47046208

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate (CID 51565176) is ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate?
The InChIKey is RFRQCBSQRGGNAS-VBROQKIQSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-4-29-19(24)17-9-15(23(25)26)10-20-18(17)6-5-16-12(2)21-22(13(16)3)14-7-8-30(27,28)11-14/h5-6,9-10,14H,4,7-8,11H2,1-3H3/b6-5+/t14-/m1/s1.
What are the key properties of ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate?
ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate has a molecular weight of 434.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 51565176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).