1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid

C12H11N3O5 — CID 82361102

IUPAC1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid
SMILESCOc1ccc(-n2ncc(C(=O)O)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c1-7-9(12(16)17)6-13-14(7)8-3-4-11(20-2)10(5-8)15(18)19/h3-6H,1-2H3,(H,16,17)
InChIKeyORWKEEPWSGHMOH-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.80
Rot. Bonds4

About 1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid

1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid (PubChem CID 82361102) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid
PubChem CID82361102
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid
SMILESCOc1ccc(-n2ncc(C(=O)O)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O5/c1-7-9(12(16)17)6-13-14(7)8-3-4-11(20-2)10(5-8)15(18)19/h3-6H,1-2H3,(H,16,17)
InChIKeyORWKEEPWSGHMOH-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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-ethyl-1-(4-methoxy-3-nitrophenyl)triazole-4-carboxylic acid
CID 82200978
1-(4-methoxy-3-nitrophenyl)-5-methyltriazole-4-carbonitrile
CID 82197386
1-(4-methoxy-3-nitrophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82367417
1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
[5-ethyl-1-(4-methoxy-3-nitrophenyl)triazol-4-yl]methanol
CID 82197388
1-(4-methoxy-3-nitrophenyl)pyrrole-2,5-dione
CID 3299565
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82086071
3-[1-(4-methoxy-3-nitrophenyl)tetrazol-5-yl]aniline
CID 94971699
5-methyl-1-(4-methyl-3-nitrophenyl)triazole-4-carboxylic acid
CID 43381114
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 82361094
4-methoxy-2-(2-methoxyphenyl)-5-nitrobenzoic acid
CID 19604448

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid (CID 82361102) is 1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid is COc1ccc(-n2ncc(C(=O)O)c2C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid?
The InChIKey is ORWKEEPWSGHMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-7-9(12(16)17)6-13-14(7)8-3-4-11(20-2)10(5-8)15(18)19/h3-6H,1-2H3,(H,16,17).
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid?
1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid has a molecular weight of 277.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82361102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).