ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate

C21H17N3O5 — CID 52658530

IUPACethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1/C=C/C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O5/c1-2-29-21(26)20-16(14-23(22-20)17-8-4-3-5-9-17)11-12-19(25)15-7-6-10-18(13-15)24(27)28/h3-14H,2H2,1H3/b12-11+
InChIKeyDZGILUWWHLLVGD-VAWYXSNFSA-N
MW391.38 g/mol
LogP3.85
Rot. Bonds7

About ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate

ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 52658530) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
PubChem CID52658530
Molecular FormulaC21H17N3O5
Molecular Weight391.38 g/mol
Exact Mass391.12
IUPAC Nameethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1/C=C/C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O5/c1-2-29-21(26)20-16(14-23(22-20)17-8-4-3-5-9-17)11-12-19(25)15-7-6-10-18(13-15)24(27)28/h3-14H,2H2,1H3/b12-11+
InChIKeyDZGILUWWHLLVGD-VAWYXSNFSA-N
XLogP3.85
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
ethyl 4-[3-[4-(2-methoxyethoxy)phenyl]-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 55884369
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
(E)-3-[3-ethoxycarbonyl-1-(4-methylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 28811169
ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(Z)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 129408430
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
(E)-3-(2,5-dimethylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 8013758
(E)-3-(3-ethoxy-4-hydroxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 27112651
(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8813971
3-O-ethyl 5-O-methyl 1-methyl-4-(3-nitrophenyl)-2-[(E)-3-oxo-3-phenylprop-1-enyl]-4H-pyridine-3,5-dicarboxylate
CID 70388043

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate (CID 52658530) is ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1/C=C/C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is DZGILUWWHLLVGD-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H17N3O5/c1-2-29-21(26)20-16(14-23(22-20)17-8-4-3-5-9-17)11-12-19(25)15-7-6-10-18(13-15)24(27)28/h3-14H,2H2,1H3/b12-11+.
What are the key properties of ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 391.38 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-(3-nitrophenyl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 52658530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).