(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

C16H12ClN5O4 — CID 136737997

IUPAC(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12ClN5O4/c1-9-14(16(24)21(20-9)11-5-3-2-4-6-11)19-18-12-7-10(17)8-13(15(12)23)22(25)26/h2-8,14,23H,1H3/b19-18+/t14-/m1/s1
InChIKeyOJTGJINHHPXTJI-IWHJNQCMSA-N
MW373.76 g/mol
LogP3.83
Rot. Bonds4

About (4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one

(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (PubChem CID 136737997) has the molecular formula C16H12ClN5O4 and a molecular weight of 373.76 g/mol. Its IUPAC name is (4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
PubChem CID136737997
Molecular FormulaC16H12ClN5O4
Molecular Weight373.76 g/mol
Exact Mass373.06
IUPAC Name(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H12ClN5O4/c1-9-14(16(24)21(20-9)11-5-3-2-4-6-11)19-18-12-7-10(17)8-13(15(12)23)22(25)26/h2-8,14,23H,1H3/b19-18+/t14-/m1/s1
InChIKeyOJTGJINHHPXTJI-IWHJNQCMSA-N
XLogP3.83
TPSA120.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390
4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 136737995
3-[4-[[2-hydroxy-5-(2-methylbutan-2-yl)-3-nitrophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonamide
CID 3022815
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98295031
sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate
CID 135570496
ethyl (4R)-4-[(2,5-dichlorophenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxylate
CID 98097961
3-[2-hydroxy-3-[[3-methyl-1-[4-(methylcarbamoyl)phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]benzoic acid
CID 135469604
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one (CID 136737997) is (4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
The InChIKey is OJTGJINHHPXTJI-IWHJNQCMSA-N. The full InChI is InChI=1S/C16H12ClN5O4/c1-9-14(16(24)21(20-9)11-5-3-2-4-6-11)19-18-12-7-10(17)8-13(15(12)23)22(25)26/h2-8,14,23H,1H3/b19-18+/t14-/m1/s1.
What are the key properties of (4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one?
(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one has a molecular weight of 373.76 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 136737997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).