4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid

C12H11N3O5 — CID 116792584

IUPAC4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
SMILESCc1c(Oc2cnn(C)c2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c1-7-10(15(18)19)3-8(12(16)17)4-11(7)20-9-5-13-14(2)6-9/h3-6H,1-2H3,(H,16,17)
InChIKeyZEZGZVXRWCHGTK-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.13
Rot. Bonds4

About 4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid

4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid (PubChem CID 116792584) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
PubChem CID116792584
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
SMILESCc1c(Oc2cnn(C)c2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c1-7-10(15(18)19)3-8(12(16)17)4-11(7)20-9-5-13-14(2)6-9/h3-6H,1-2H3,(H,16,17)
InChIKeyZEZGZVXRWCHGTK-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

2-Amino-4-fluoro-5-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 113564634
4-Fluoro-5-(1-methylpyrazol-4-yl)oxy-2-nitrobenzoic acid
CID 116792541
2-Fluoro-5-(1-methylpyrazol-4-yl)oxy-4-nitrobenzoic acid
CID 116792545
Methyl 2-fluoro-5-(1-methylpyrazol-4-yl)oxy-4-nitrobenzoate
CID 116792546
2-Fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116792576
5-(1-Ethylpyrazol-4-yl)oxy-4-fluoro-2-nitrobenzoic acid
CID 116800745
5-(1-Ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid
CID 116800751
4-(1-Ethylpyrazol-4-yl)oxy-2-fluoro-5-nitrobenzoic acid
CID 116800777
1-Ethyl-4-methoxyindazole-6-carboxylic acid
CID 66649393
Ethyl 4-[2-nitro-4-(1-propylpyrazol-4-yl)oxyphenyl]butanoate
CID 142479036
3-Methoxy-4-[(1-methylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid
CID 156703856
4-[(1-Methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid
CID 43244184

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid?
The IUPAC name of 4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid (CID 116792584) is 4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid.
What is the SMILES notation for 4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid?
The canonical SMILES for 4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid is Cc1c(Oc2cnn(C)c2)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid?
The InChIKey is ZEZGZVXRWCHGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-7-10(15(18)19)3-8(12(16)17)4-11(7)20-9-5-13-14(2)6-9/h3-6H,1-2H3,(H,16,17).
What are the key properties of 4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid?
4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic 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 4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid is sourced from PubChem (CID 116792584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).