2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid

C13H13N3O5 — CID 103002877

IUPAC2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid
SMILESCn1cc(CCOc2ccc([N+](=O)[O-])cc2C(=O)O)cn1
InChIInChI=1S/C13H13N3O5/c1-15-8-9(7-14-15)4-5-21-12-3-2-10(16(19)20)6-11(12)13(17)18/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyJLCOQUXJPVOERE-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.65
Rot. Bonds6

About 2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid

2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid (PubChem CID 103002877) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid
PubChem CID103002877
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid
SMILESCn1cc(CCOc2ccc([N+](=O)[O-])cc2C(=O)O)cn1
InChIInChI=1S/C13H13N3O5/c1-15-8-9(7-14-15)4-5-21-12-3-2-10(16(19)20)6-11(12)13(17)18/h2-3,6-8H,4-5H2,1H3,(H,17,18)
InChIKeyJLCOQUXJPVOERE-UHFFFAOYSA-N
XLogP1.65
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.65
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

4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003752
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999722
4-[2-[5-(chloromethyl)-2-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003780
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
2-[2-(1-cyclopropylpyrazol-4-yl)ethyl]-5-nitrobenzoic acid
CID 167343120
5-nitro-2-(2-propylsulfonylethoxy)benzoic acid
CID 106725203
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid?
The IUPAC name of 2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid (CID 103002877) is 2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid?
The canonical SMILES for 2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid is Cn1cc(CCOc2ccc([N+](=O)[O-])cc2C(=O)O)cn1.
What is the InChIKey of 2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid?
The InChIKey is JLCOQUXJPVOERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-15-8-9(7-14-15)4-5-21-12-3-2-10(16(19)20)6-11(12)13(17)18/h2-3,6-8H,4-5H2,1H3,(H,17,18).
What are the key properties of 2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid?
2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid has a molecular weight of 291.26 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid is sourced from PubChem (CID 103002877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).