ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate

C24H21N4O4S- — CID 163131061

IUPACethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C(c2cccs2)=NN1c1ccc(N([O-])O)cc1
InChIInChI=1S/C24H21N4O4S/c1-3-32-23(29)24(15-25)21(17-8-6-16(2)7-9-17)22(20-5-4-14-33-20)26-27(24)18-10-12-19(13-11-18)28(30)31/h4-14,21,30H,3H2,1-2H3/q-1/t21-,24+/m1/s1
InChIKeySQXGEXRSSQGQBQ-QPPBQGQZSA-N
MW461.52 g/mol
LogP4.58
Rot. Bonds6

About ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate

ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate (PubChem CID 163131061) has the molecular formula C24H21N4O4S- and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate
PubChem CID163131061
Molecular FormulaC24H21N4O4S-
Molecular Weight461.52 g/mol
Exact Mass461.13
IUPAC Nameethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C(c2cccs2)=NN1c1ccc(N([O-])O)cc1
InChIInChI=1S/C24H21N4O4S/c1-3-32-23(29)24(15-25)21(17-8-6-16(2)7-9-17)22(20-5-4-14-33-20)26-27(24)18-10-12-19(13-11-18)28(30)31/h4-14,21,30H,3H2,1-2H3/q-1/t21-,24+/m1/s1
InChIKeySQXGEXRSSQGQBQ-QPPBQGQZSA-N
XLogP4.58
TPSA112.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4R)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate
CID 163131059
ethyl 3-cyano-2-(4-nitrophenyl)-4-phenyl-5-thiophen-2-yl-4H-pyrazole-3-carboxylate
CID 2816309
4-(4-methylphenyl)-1-(4-nitrophenyl)-3-thiophen-2-ylspiro[4H-pyrazole-5,2'-indene]-1',3'-dione
CID 11812999
trans-triethyl (2S,3S)-2-cyano-3-(4-methylphenyl)cyclopropane-1,1,2-tricarboxylate
CID 132607564
ethyl (4R)-4-(4-methylphenyl)-1',3'-dioxo-1-phenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
CID 979952
4-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 7390141
[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-methylbenzoate
CID 9018174
N-(2-methoxyethyl)-N-[2-[(3R)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93129615
N-(2-methoxyethyl)-N-[2-[(3S)-3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]propanamide
CID 93129614
ethyl 2-[[3-cyano-6-[6-[5-cyano-6-(2-ethoxy-2-oxoethyl)sulfanyl-4-thiophen-2-yl-2-pyridinyl]-2-pyridinyl]-4-thiophen-2-yl-2-pyridinyl]sulfanyl]acetate
CID 23249049
ethyl 1-[1-(4-methylphenyl)-3-thiophen-2-ylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42761799
ethyl 2-(6-oxo-3-thiophen-2-yl-4,5-dihydropyridazin-1-yl)acetate
CID 167767691

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate (CID 163131061) is ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate is CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)C(c2cccs2)=NN1c1ccc(N([O-])O)cc1.
What is the InChIKey of ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate?
The InChIKey is SQXGEXRSSQGQBQ-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H21N4O4S/c1-3-32-23(29)24(15-25)21(17-8-6-16(2)7-9-17)22(20-5-4-14-33-20)26-27(24)18-10-12-19(13-11-18)28(30)31/h4-14,21,30H,3H2,1-2H3/q-1/t21-,24+/m1/s1.
What are the key properties of ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate?
ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 163131061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).