ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate

C18H14Cl2N4O3 — CID 98097961

IUPACethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H14Cl2N4O3/c1-2-27-18(26)16-15(22-21-14-10-11(19)8-9-13(14)20)17(25)24(23-16)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3/b22-21+/t15-/m1/s1
InChIKeyWHQOVNOGONNMJB-UCMDFWOYSA-N
MW405.24 g/mol
LogP4.41
Rot. Bonds5

About ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate

ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate (PubChem CID 98097961) has the molecular formula C18H14Cl2N4O3 and a molecular weight of 405.24 g/mol. Its IUPAC name is ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
PubChem CID98097961
Molecular FormulaC18H14Cl2N4O3
Molecular Weight405.24 g/mol
Exact Mass404.04
IUPAC Nameethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1cc(Cl)ccc1Cl
InChIInChI=1S/C18H14Cl2N4O3/c1-2-27-18(26)16-15(22-21-14-10-11(19)8-9-13(14)20)17(25)24(23-16)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3/b22-21+/t15-/m1/s1
InChIKeyWHQOVNOGONNMJB-UCMDFWOYSA-N
XLogP4.41
TPSA83.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-oxo-1-phenyl-4-[[4-(2-prop-2-enoxyethoxycarbonyl)phenyl]diazenyl]-4H-pyrazole-3-carboxylate
CID 3023556
ethyl 5-oxo-4-[[4-(oxolan-2-ylmethoxycarbonyl)phenyl]diazenyl]-1-phenyl-4H-pyrazole-3-carboxylate
CID 3018798
ethyl (4S)-4-[[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
CID 98097952
5-oxo-1-phenyl-4-phenyldiazenyl-4H-pyrazole-3-carboxylic acid
CID 88641283
(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390
4-chloro-3-[4-[(2,5-dichlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 3023792
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
5-oxo-1-phenyl-4-[(4-phenyldiazenylphenyl)diazenyl]-4H-pyrazole-3-carboxamide
CID 3020110
(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 136737997
ethyl (3aS,6aR)-1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1121344
(4S)-4-[(2,5-dichlorophenyl)diazenyl]-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119043
N-[4-[(4-chlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 3810371

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate?
The IUPAC name of ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate (CID 98097961) is ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate?
The InChIKey is WHQOVNOGONNMJB-UCMDFWOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3/c1-2-27-18(26)16-15(22-21-14-10-11(19)8-9-13(14)20)17(25)24(23-16)12-6-4-3-5-7-12/h3-10,15H,2H2,1H3/b22-21+/t15-/m1/s1.
What are the key properties of ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate?
ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate has a molecular weight of 405.24 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 98097961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).