3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol

C9H7N3O4 — CID 135923285

IUPAC3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2ccn[nH]2)cc(O)c1O
InChIInChI=1S/C9H7N3O4/c13-8-4-5(6-1-2-10-11-6)3-7(9(8)14)12(15)16/h1-4,13-14H,(H,10,11)
InChIKeyBDMGTPPAYPRUGZ-UHFFFAOYSA-N
MW221.17 g/mol
LogP1.40
Rot. Bonds2

About 3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol

3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol (PubChem CID 135923285) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is 3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol.

Molecular Properties

Compound Name3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol
PubChem CID135923285
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol
SMILESO=[N+]([O-])c1cc(-c2ccn[nH]2)cc(O)c1O
InChIInChI=1S/C9H7N3O4/c13-8-4-5(6-1-2-10-11-6)3-7(9(8)14)12(15)16/h1-4,13-14H,(H,10,11)
InChIKeyBDMGTPPAYPRUGZ-UHFFFAOYSA-N
XLogP1.40
TPSA112.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

N,N-dimethyl-2-nitro-4-(1H-pyrazol-5-yl)aniline
CID 124908589
5-[5-(4-fluoro-3-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]-3-nitrobenzene-1,2-diol
CID 142496792
3-nitro-5-(2-phenylpyrimidin-4-yl)benzene-1,2-diol;hydrobromide
CID 135894296
5-(3,4-dihydroxy-5-nitrophenyl)-2H-triazole-4-carboxamide
CID 169402022
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
5-[2-(4-hydroxyphenyl)tetrazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496916
2-(4-fluorophenyl)-5-nitro-4-(1H-pyrazol-5-yl)pyridine
CID 168965402
5-[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496865
5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
CID 18990374
6,7-dichloro-3-(3,4-dihydroxy-5-nitrophenyl)-1H-quinoxalin-2-one
CID 135665333
5-[3-[3-(4-hydroxyphenyl)propyl]-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
CID 142496931
CID 87277719
CID 87277719

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol?
The IUPAC name of 3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol (CID 135923285) is 3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol.
What is the SMILES notation for 3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol?
The canonical SMILES for 3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol is O=[N+]([O-])c1cc(-c2ccn[nH]2)cc(O)c1O.
What is the InChIKey of 3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol?
The InChIKey is BDMGTPPAYPRUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c13-8-4-5(6-1-2-10-11-6)3-7(9(8)14)12(15)16/h1-4,13-14H,(H,10,11).
What are the key properties of 3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol?
3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol has a molecular weight of 221.17 g/mol, XLogP of 1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(1H-pyrazol-5-yl)benzene-1,2-diol is sourced from PubChem (CID 135923285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).