3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate

C17H11N3O6S-2 — CID 135768316

IUPAC3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/C=N/c1ccccc1
InChIInChI=1S/C17H13N3O6S/c21-16-14(10-18-11-4-2-1-3-5-11)15(17(22)23)19-20(16)12-6-8-13(9-7-12)27(24,25)26/h1-10,19H,(H,22,23)(H,24,25,26)/p-2/b18-10+
InChIKeyLIZFLZHRWIBPTH-VCHYOVAHSA-L
MW385.36 g/mol
LogP0.18
Rot. Bonds5

About 3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate

3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate (PubChem CID 135768316) has the molecular formula C17H11N3O6S-2 and a molecular weight of 385.36 g/mol. Its IUPAC name is 3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate
PubChem CID135768316
Molecular FormulaC17H11N3O6S-2
Molecular Weight385.36 g/mol
Exact Mass385.04
IUPAC Name3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate
SMILESO=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/C=N/c1ccccc1
InChIInChI=1S/C17H13N3O6S/c21-16-14(10-18-11-4-2-1-3-5-11)15(17(22)23)19-20(16)12-6-8-13(9-7-12)27(24,25)26/h1-10,19H,(H,22,23)(H,24,25,26)/p-2/b18-10+
InChIKeyLIZFLZHRWIBPTH-VCHYOVAHSA-L
XLogP0.18
TPSA147.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate);tris(titanium(4+))
CID 161491442
trialuminum;tris(3-oxo-2-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-1H-pyrazole-5-carboxylate)
CID 159435523
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate
CID 136785373
N-benzyl-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 1353688
ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 170525172
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
4-[(4-fluorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 711577
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
trisodium;4-[[4-[C-oxido-N-(2-sulfooxyethylsulfonyl)carbonimidoyl]phenyl]diazenyl]-3-oxo-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate
CID 136822890
5-methyl-2-(4-methylphenyl)-4-[(4-nitrophenyl)iminomethyl]-1H-pyrazol-3-one
CID 2856783
disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 59924023

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate?
The IUPAC name of 3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate (CID 135768316) is 3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for 3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for 3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate is O=C([O-])c1[nH]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1/C=N/c1ccccc1.
What is the InChIKey of 3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate?
The InChIKey is LIZFLZHRWIBPTH-VCHYOVAHSA-L. The full InChI is InChI=1S/C17H13N3O6S/c21-16-14(10-18-11-4-2-1-3-5-11)15(17(22)23)19-20(16)12-6-8-13(9-7-12)27(24,25)26/h1-10,19H,(H,22,23)(H,24,25,26)/p-2/b18-10+.
What are the key properties of 3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate?
3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate has a molecular weight of 385.36 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 135768316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).