ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate

C21H20N4O4 — CID 47012148

IUPACethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H20N4O4/c1-4-29-21(26)19-12-17(25(27)28)13-22-20(19)11-10-18-14(2)23-24(15(18)3)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3/b11-10+
InChIKeyAGKFDBIZBBXBLY-ZHACJKMWSA-N
MW392.42 g/mol
LogP4.14
Rot. Bonds6

About ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate

ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate (PubChem CID 47012148) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
PubChem CID47012148
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Nameethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C21H20N4O4/c1-4-29-21(26)19-12-17(25(27)28)13-22-20(19)11-10-18-14(2)23-24(15(18)3)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3/b11-10+
InChIKeyAGKFDBIZBBXBLY-ZHACJKMWSA-N
XLogP4.14
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]ethenyl]-5-nitropyridine-3-carboxylate
CID 51565176
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-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598135
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
ethyl 3-(benzenesulfonyl)-5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 13451845
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 29316284
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 26719346
ethyl 3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylcarbamoyl]-5-nitrobenzoate
CID 46613025

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate (CID 47012148) is ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate is CCOC(=O)c1cc([N+](=O)[O-])cnc1/C=C/c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate?
The InChIKey is AGKFDBIZBBXBLY-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-4-29-21(26)19-12-17(25(27)28)13-22-20(19)11-10-18-14(2)23-24(15(18)3)16-8-6-5-7-9-16/h5-13H,4H2,1-3H3/b11-10+.
What are the key properties of ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate?
ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethenyl]-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 47012148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).