3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid

C12H11N3O5 — CID 61395592

IUPAC3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
SMILESCc1nn(C)c(Oc2cccc(C(=O)O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c1-7-10(15(18)19)11(14(2)13-7)20-9-5-3-4-8(6-9)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyGTIULOKOHGUBFC-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.13
Rot. Bonds4

About 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid

3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid (PubChem CID 61395592) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
PubChem CID61395592
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
SMILESCc1nn(C)c(Oc2cccc(C(=O)O)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c1-7-10(15(18)19)11(14(2)13-7)20-9-5-3-4-8(6-9)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyGTIULOKOHGUBFC-UHFFFAOYSA-N
XLogP2.13
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline
CID 54908951
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
CID 61031648
(1,3-dimethyl-4-nitropyrazol-5-yl) hydrogen carbonate
CID 70473634
methyl 4-(1,3-dimethyl-4-nitropyrazol-5-yl)oxy-2-methoxybenzoate
CID 167774102
3-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)oxyphenol
CID 66027378
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
CID 63753195
2-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyphenol
CID 60869145
1,3-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid
CID 2774290
3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid
CID 63941504
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995
3-[(4-nitro-2-pyridinyl)oxy]benzoic acid
CID 55207487
N-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]benzamide
CID 71934131

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid?
The IUPAC name of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid (CID 61395592) is 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid.
What is the SMILES notation for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid?
The canonical SMILES for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid is Cc1nn(C)c(Oc2cccc(C(=O)O)c2)c1[N+](=O)[O-].
What is the InChIKey of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid?
The InChIKey is GTIULOKOHGUBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-7-10(15(18)19)11(14(2)13-7)20-9-5-3-4-8(6-9)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid?
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid is sourced from PubChem (CID 61395592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).