1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid

C12H11N3O5 — CID 61031648

IUPAC1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2cccc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C12H11N3O5/c1-7-10(12(16)17)11(14(2)13-7)20-9-5-3-4-8(6-9)15(18)19/h3-6H,1-2H3,(H,16,17)
InChIKeyTZYRHVTWOQSVLM-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.13
Rot. Bonds4

About 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid

1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid (PubChem CID 61031648) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
PubChem CID61031648
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2cccc([N+](=O)[O-])c2)c1C(=O)O
InChIInChI=1S/C12H11N3O5/c1-7-10(12(16)17)11(14(2)13-7)20-9-5-3-4-8(6-9)15(18)19/h3-6H,1-2H3,(H,16,17)
InChIKeyTZYRHVTWOQSVLM-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

5-(2-chloro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61031664
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
CID 63753195
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
CID 61395592
CID 11028273
CID 11028273
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61000631
1,3-dimethyl-5-pyridin-3-yloxypyrazole-4-carboxylic acid
CID 43144906
1,3-dimethyl-5-(4-methylsulfonylphenoxy)pyrazole-4-carboxylic acid
CID 43807116
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxyaniline
CID 54908951
4,6-dimethyl-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 60677891
6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid
CID 107554866
6-methyl-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 62701074
5-(2-iodophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 43479782

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid (CID 61031648) is 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid is Cc1nn(C)c(Oc2cccc([N+](=O)[O-])c2)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid?
The InChIKey is TZYRHVTWOQSVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-7-10(12(16)17)11(14(2)13-7)20-9-5-3-4-8(6-9)15(18)19/h3-6H,1-2H3,(H,16,17).
What are the key properties of 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid?
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic 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 1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid is sourced from PubChem (CID 61031648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).