dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate

C11H14N4O3 — CID 67458784

IUPACdimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate
SMILESC[NH2+]C.O=[N+]([O-])c1cccc(-c2cn[nH]c2[O-])c1
InChIInChI=1S/C9H7N3O3.C2H7N/c13-9-8(5-10-11-9)6-2-1-3-7(4-6)12(14)15;1-3-2/h1-5H,(H2,10,11,13);3H,1-2H3
InChIKeyXLRNTAJVZKERDY-UHFFFAOYSA-N
MW250.26 g/mol
LogP-0.13
Rot. Bonds2

About dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate

dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate (PubChem CID 67458784) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate.

Molecular Properties

Compound Namedimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate
PubChem CID67458784
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Namedimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate
SMILESC[NH2+]C.O=[N+]([O-])c1cccc(-c2cn[nH]c2[O-])c1
InChIInChI=1S/C9H7N3O3.C2H7N/c13-9-8(5-10-11-9)6-2-1-3-7(4-6)12(14)15;1-3-2/h1-5H,(H2,10,11,13);3H,1-2H3
InChIKeyXLRNTAJVZKERDY-UHFFFAOYSA-N
XLogP-0.13
TPSA111.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-methylsulfonyl-5-(3-nitrophenyl)-1H-pyrazole
CID 97181581
4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1H-pyrazol-5-amine
CID 60650164
3-ethyl-4-(3-nitrophenyl)-1H-pyridazin-6-one
CID 142714776
3-nitro-4-(3-nitrophenyl)pyridine
CID 26793007
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]acetamide
CID 71934897
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
1,4-dichloro-2-nitro-5-(3-nitrophenyl)benzene
CID 173315914
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3,5-dichloro-2-methoxy-6-(3-nitrophenyl)pyridine
CID 121014556

Frequently Asked Questions

What is the IUPAC name of dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate?
The IUPAC name of dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate (CID 67458784) is dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate.
What is the SMILES notation for dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate?
The canonical SMILES for dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate is C[NH2+]C.O=[N+]([O-])c1cccc(-c2cn[nH]c2[O-])c1.
What is the InChIKey of dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate?
The InChIKey is XLRNTAJVZKERDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3.C2H7N/c13-9-8(5-10-11-9)6-2-1-3-7(4-6)12(14)15;1-3-2/h1-5H,(H2,10,11,13);3H,1-2H3.
What are the key properties of dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate?
dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate has a molecular weight of 250.26 g/mol, XLogP of -0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylazanium;4-(3-nitrophenyl)-1H-pyrazol-5-olate is sourced from PubChem (CID 67458784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).