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

C24H21N4O4S- — CID 163131059

IUPACethyl (3S,4R)-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+/m0/s1
InChIKeySQXGEXRSSQGQBQ-XUZZJYLKSA-N
MW461.52 g/mol
LogP4.58
Rot. Bonds6

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

ethyl (3S,4R)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate (PubChem CID 163131059) has the molecular formula C24H21N4O4S- and a molecular weight of 461.52 g/mol. Its IUPAC name is ethyl (3S,4R)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate
PubChem CID163131059
Molecular FormulaC24H21N4O4S-
Molecular Weight461.52 g/mol
Exact Mass461.13
IUPAC Nameethyl (3S,4R)-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+/m0/s1
InChIKeySQXGEXRSSQGQBQ-XUZZJYLKSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate (CID 163131059) is ethyl (3S,4R)-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 (3S,4R)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-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 (3S,4R)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate?
The InChIKey is SQXGEXRSSQGQBQ-XUZZJYLKSA-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+/m0/s1.
What are the key properties of ethyl (3S,4R)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate?
ethyl (3S,4R)-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 (3S,4R)-3-cyano-2-[4-[hydroxy(oxido)amino]phenyl]-4-(4-methylphenyl)-5-thiophen-2-yl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 163131059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).