2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid

C13H13N3O5 — CID 81302139

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(-n2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C13H13N3O5/c1-7-12(16(19)20)8(2)15(14-7)11-6-9(21-3)4-5-10(11)13(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyDGBZNFJPOCJBOA-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.10
Rot. Bonds4

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid (PubChem CID 81302139) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid
PubChem CID81302139
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(-n2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C13H13N3O5/c1-7-12(16(19)20)8(2)15(14-7)11-6-9(21-3)4-5-10(11)13(17)18/h4-6H,1-3H3,(H,17,18)
InChIKeyDGBZNFJPOCJBOA-UHFFFAOYSA-N
XLogP2.10
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid (CID 81302139) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(-n2nc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid?
The InChIKey is DGBZNFJPOCJBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7-12(16(19)20)8(2)15(14-7)11-6-9(21-3)4-5-10(11)13(17)18/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid has a molecular weight of 291.26 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-4-methoxybenzoic acid is sourced from PubChem (CID 81302139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).