4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

C16H21N3O5S — CID 95704899

IUPAC4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESCCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1N=O
InChIInChI=1S/C16H21N3O5S/c1-2-3-4-5-6-7-14-15(18-21)16(20)19(17-14)12-8-10-13(11-9-12)25(22,23)24/h8-11,15H,2-7H2,1H3,(H,22,23,24)/t15-/m1/s1
InChIKeyDCRGCQORNJUMDP-OAHLLOKOSA-N
MW367.43 g/mol
LogP3.13
Rot. Bonds9

About 4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid

4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (PubChem CID 95704899) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
PubChem CID95704899
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
SMILESCCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1N=O
InChIInChI=1S/C16H21N3O5S/c1-2-3-4-5-6-7-14-15(18-21)16(20)19(17-14)12-8-10-13(11-9-12)25(22,23)24/h8-11,15H,2-7H2,1H3,(H,22,23,24)/t15-/m1/s1
InChIKeyDCRGCQORNJUMDP-OAHLLOKOSA-N
XLogP3.13
TPSA116.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 136715937
4-[(4R)-3-methyl-4-[[(4R)-3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 125126956
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-heptacosylbenzenesulfonic acid
CID 101306334
5-[(4R)-3-heptadecyl-4-[(4-hydroxy-3-methoxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 136815899
[(4S)-5-oxo-3-pentadecyl-1-phenyl-4H-pyrazol-4-yl]carbamic acid
CID 98522424
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
4-(5-heptadecyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 54373489
alumane;5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)diazenyl]-4H-pyrazole-3-carboxylic acid
CID 175302839
Acid Yellow 23 Aluminium lake
CID 56843209
4-[(4R)-4-(2-hexadecoxyphenyl)-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 98144705

Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid (CID 95704899) is 4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is CCCCCCCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)[C@@H]1N=O.
What is the InChIKey of 4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
The InChIKey is DCRGCQORNJUMDP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-2-3-4-5-6-7-14-15(18-21)16(20)19(17-14)12-8-10-13(11-9-12)25(22,23)24/h8-11,15H,2-7H2,1H3,(H,22,23,24)/t15-/m1/s1.
What are the key properties of 4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid?
4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 367.43 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-3-heptyl-4-nitroso-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 95704899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).