[5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate

C21H13Cl2N3O5 — CID 110169664

IUPAC[5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate
SMILESO=C(Oc1nn(Cc2cccc([N+](=O)[O-])c2)c2ccc(O)cc12)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H13Cl2N3O5/c22-16-5-2-6-17(23)19(16)21(28)31-20-15-10-14(27)7-8-18(15)25(24-20)11-12-3-1-4-13(9-12)26(29)30/h1-10,27H,11H2
InChIKeyURYYPOYXOCNTLB-UHFFFAOYSA-N
MW458.26 g/mol
LogP5.22
Rot. Bonds5

About [5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate

[5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate (PubChem CID 110169664) has the molecular formula C21H13Cl2N3O5 and a molecular weight of 458.26 g/mol. Its IUPAC name is [5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate
PubChem CID110169664
Molecular FormulaC21H13Cl2N3O5
Molecular Weight458.26 g/mol
Exact Mass457.02
IUPAC Name[5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate
SMILESO=C(Oc1nn(Cc2cccc([N+](=O)[O-])c2)c2ccc(O)cc12)c1c(Cl)cccc1Cl
InChIInChI=1S/C21H13Cl2N3O5/c22-16-5-2-6-17(23)19(16)21(28)31-20-15-10-14(27)7-8-18(15)25(24-20)11-12-3-1-4-13(9-12)26(29)30/h1-10,27H,11H2
InChIKeyURYYPOYXOCNTLB-UHFFFAOYSA-N
XLogP5.22
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.26
LogP ≤ 55.22
H-Bond Donors ≤ 51
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'}

Analyze [5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate
CID 110169807
3-bromo-1-[(3-nitrophenyl)methyl]indazol-5-ol
CID 110169633
[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate
CID 110169703
[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate
CID 110169592
5-(1-benzyl-5-nitroindazol-3-yl)oxypentan-1-amine;hydrochloride
CID 162651124
1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride
CID 162669687
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
ethyl 2-[1-[(4-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxyacetate
CID 110188874
1-[(3-nitrophenyl)methyl]pyrrole-2,5-diol
CID 90709675
2,7-dibromo-9-[(3-nitrophenyl)methyl]carbazole
CID 134281193
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate?
The IUPAC name of [5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate (CID 110169664) is [5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate.
What is the SMILES notation for [5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate?
The canonical SMILES for [5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate is O=C(Oc1nn(Cc2cccc([N+](=O)[O-])c2)c2ccc(O)cc12)c1c(Cl)cccc1Cl.
What is the InChIKey of [5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate?
The InChIKey is URYYPOYXOCNTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O5/c22-16-5-2-6-17(23)19(16)21(28)31-20-15-10-14(27)7-8-18(15)25(24-20)11-12-3-1-4-13(9-12)26(29)30/h1-10,27H,11H2.
What are the key properties of [5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate?
[5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate has a molecular weight of 458.26 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate is sourced from PubChem (CID 110169664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).