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

C16H13N5O3 — CID 98126919

IUPAC(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O3/c1-11-15(16(22)20(19-11)13-7-3-2-4-8-13)18-17-12-6-5-9-14(10-12)21(23)24/h2-10,15H,1H3/b18-17+/t15-/m0/s1
InChIKeyPZXOCQUAKJQUKL-HEWTWTGNSA-N
MW323.31 g/mol
LogP3.47
Rot. Bonds4

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

(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one (PubChem CID 98126919) has the molecular formula C16H13N5O3 and a molecular weight of 323.31 g/mol. Its IUPAC name is (4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
PubChem CID98126919
Molecular FormulaC16H13N5O3
Molecular Weight323.31 g/mol
Exact Mass323.10
IUPAC Name(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N5O3/c1-11-15(16(22)20(19-11)13-7-3-2-4-8-13)18-17-12-6-5-9-14(10-12)21(23)24/h2-10,15H,1H3/b18-17+/t15-/m0/s1
InChIKeyPZXOCQUAKJQUKL-HEWTWTGNSA-N
XLogP3.47
TPSA100.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98295031
(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499280
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835
(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 136737997
(4S)-5-methyl-4-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1109710
(4R)-4-[(3-methoxyphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119086
4-[(3-bromo-4-methylphenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 2857581
(4S)-4-[(4-bromophenyl)diazenyl]-5-methyl-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-4H-pyrazol-3-one
CID 98119124
4-[[3-methyl-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazol-4-yl]diazenyl]benzenesulfonamide
CID 2857687
N-acetyl-N-(4-chlorophenyl)-3-[(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanamide
CID 98390998

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one (CID 98126919) is (4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one?
The InChIKey is PZXOCQUAKJQUKL-HEWTWTGNSA-N. The full InChI is InChI=1S/C16H13N5O3/c1-11-15(16(22)20(19-11)13-7-3-2-4-8-13)18-17-12-6-5-9-14(10-12)21(23)24/h2-10,15H,1H3/b18-17+/t15-/m0/s1.
What are the key properties of (4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one?
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one has a molecular weight of 323.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 98126919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).