3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C21H17ClN4O6S — CID 135571355

IUPAC3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3cc(Cl)ccc3O)c2C(c2cccc([N+](=O)[O-])c2)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H17ClN4O6S/c22-12-4-5-16(27)15(9-12)18-17-19(24-23-18)21(28)25(14-6-7-33(31,32)10-14)20(17)11-2-1-3-13(8-11)26(29)30/h1-5,8-9,14,20,27H,6-7,10H2,(H,23,24)
InChIKeyVVAQTZAFZSWPNX-UHFFFAOYSA-N
MW488.91 g/mol
LogP3.08
Rot. Bonds4

About 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135571355) has the molecular formula C21H17ClN4O6S and a molecular weight of 488.91 g/mol. Its IUPAC name is 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135571355
Molecular FormulaC21H17ClN4O6S
Molecular Weight488.91 g/mol
Exact Mass488.06
IUPAC Name3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3cc(Cl)ccc3O)c2C(c2cccc([N+](=O)[O-])c2)N1C1CCS(=O)(=O)C1
InChIInChI=1S/C21H17ClN4O6S/c22-12-4-5-16(27)15(9-12)18-17-19(24-23-18)21(28)25(14-6-7-33(31,32)10-14)20(17)11-2-1-3-13(8-11)26(29)30/h1-5,8-9,14,20,27H,6-7,10H2,(H,23,24)
InChIKeyVVAQTZAFZSWPNX-UHFFFAOYSA-N
XLogP3.08
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.91
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-hydroxyphenyl)-4-(3,4-diethoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571394
3-(4-chlorophenyl)-5-cyclohexyl-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857329
3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571407
4-(4-bromophenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571248
5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675291
4-(3-butoxyphenyl)-5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571277
5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-3,5-dimethylphenyl)-4-(3-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571442
5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571483
methyl 4-[5-(1,1-dioxothiolan-3-yl)-3-(2-hydroxy-4,5-dimethylphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]benzoate
CID 135571496
5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxyphenyl)-3-(2-hydroxy-3,5-dimethylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571446
3-(5-chloro-2-hydroxyphenyl)-4-(3-chlorophenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135669497
5-(1,1-dioxothiolan-3-yl)-4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135571341

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135571355) is 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3cc(Cl)ccc3O)c2C(c2cccc([N+](=O)[O-])c2)N1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VVAQTZAFZSWPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O6S/c22-12-4-5-16(27)15(9-12)18-17-19(24-23-18)21(28)25(14-6-7-33(31,32)10-14)20(17)11-2-1-3-13(8-11)26(29)30/h1-5,8-9,14,20,27H,6-7,10H2,(H,23,24).
What are the key properties of 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 488.91 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-hydroxyphenyl)-5-(1,1-dioxothiolan-3-yl)-4-(3-nitrophenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135571355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).