ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate

C23H18N4O4S — CID 2816309

IUPACethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccccc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O4S/c1-2-31-22(28)23(15-24)20(16-7-4-3-5-8-16)21(19-9-6-14-32-19)25-26(23)17-10-12-18(13-11-17)27(29)30/h3-14,20H,2H2,1H3
InChIKeyNQEFZLHIBJRGNT-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.49
Rot. Bonds6

About ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate

ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate (PubChem CID 2816309) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate
PubChem CID2816309
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Nameethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1(C#N)C(c2ccccc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H18N4O4S/c1-2-31-22(28)23(15-24)20(16-7-4-3-5-8-16)21(19-9-6-14-32-19)25-26(23)17-10-12-18(13-11-17)27(29)30/h3-14,20H,2H2,1H3
InChIKeyNQEFZLHIBJRGNT-UHFFFAOYSA-N
XLogP4.49
TPSA108.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate
CID 163131061
ethyl (3S,4R)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate
CID 163131059
4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione
CID 11812999
ethyl 5-amino-1-(4-nitrophenyl)-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2816186
ethyl 1,2,2-tricyano-3-(4-nitrophenyl)cyclopropane-1-carboxylate
CID 5255000
diethyl (5R,6R,9S)-1-methyl-6-(4-nitrophenyl)-4-oxo-3,9-diphenyl-2,3,7-triazaspiro[4.4]non-1-ene-8,8-dicarboxylate
CID 132584979
ethyl 2,2-dimethyl-3-(4-nitrophenyl)-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 101100110
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
diethyl (5R)-8-methyl-4-(4-nitrophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]nona-2,7-diene-2,7-dicarboxylate
CID 40905662
ethyl (1R,2R,3S)-2-benzoyl-1-cyano-3-(3-nitrophenyl)cyclopropane-1-carboxylate
CID 45113585
ethyl 4-methyl-2-nitro-5-phenyl-5H-1,3-thiazole-4-carboxylate
CID 174522685
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate (CID 2816309) is ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate is CCOC(=O)C1(C#N)C(c2ccccc2)C(c2cccs2)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate?
The InChIKey is NQEFZLHIBJRGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-2-31-22(28)23(15-24)20(16-7-4-3-5-8-16)21(19-9-6-14-32-19)25-26(23)17-10-12-18(13-11-17)27(29)30/h3-14,20H,2H2,1H3.
What are the key properties of ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate?
ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate has a molecular weight of 446.49 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 2816309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).