4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid

C12H11N3O5 — CID 43244184

IUPAC4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid
SMILESCn1cc(COc2ccc(C(=O)O)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H11N3O5/c1-14-6-8(5-13-14)7-20-11-3-2-9(12(16)17)4-10(11)15(18)19/h2-6H,7H2,1H3,(H,16,17)
InChIKeyDSVJJKVXXSVQEL-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.61
Rot. Bonds5

About 4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid

4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid (PubChem CID 43244184) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid
PubChem CID43244184
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid
SMILESCn1cc(COc2ccc(C(=O)O)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H11N3O5/c1-14-6-8(5-13-14)7-20-11-3-2-9(12(16)17)4-10(11)15(18)19/h2-6H,7H2,1H3,(H,16,17)
InChIKeyDSVJJKVXXSVQEL-UHFFFAOYSA-N
XLogP1.61
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.61
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-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084
N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine
CID 60881810
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine
CID 62114627
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116792584
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid
CID 103002877

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid (CID 43244184) is 4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid is Cn1cc(COc2ccc(C(=O)O)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid?
The InChIKey is DSVJJKVXXSVQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-14-6-8(5-13-14)7-20-11-3-2-9(12(16)17)4-10(11)15(18)19/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid?
4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid has a molecular weight of 277.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid is sourced from PubChem (CID 43244184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).