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

C15H17N3O5 — CID 23103282

IUPAC3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCCCCOc1ccc(-c2cc(C(=O)O)n(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5/c1-3-4-7-23-14-6-5-10(8-12(14)18(21)22)11-9-13(15(19)20)17(2)16-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyBDZFYZTYDWVIEM-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.87
Rot. Bonds7

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

3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 23103282) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID23103282
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCCCCOc1ccc(-c2cc(C(=O)O)n(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5/c1-3-4-7-23-14-6-5-10(8-12(14)18(21)22)11-9-13(15(19)20)17(2)16-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyBDZFYZTYDWVIEM-UHFFFAOYSA-N
XLogP2.87
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
CID 84761093
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761159
[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine
CID 84761551
3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761156
[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
CID 102148966
3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82304555
4-hexadecoxy-3-nitrobenzenesulfonic acid
CID 4137695
1-[2-(4-methyl-2-nitrophenoxy)ethyl]triazole-4-carboxylic acid
CID 43351546
2-[4-(4-ethoxy-3-nitrophenyl)-1,3-thiazol-2-yl]acetic acid
CID 4036294
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
2-(3-nitro-4-propoxyphenyl)imidazo[1,2-a]pyridine
CID 3098373

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid (CID 23103282) is 3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid is CCCCOc1ccc(-c2cc(C(=O)O)n(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is BDZFYZTYDWVIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-3-4-7-23-14-6-5-10(8-12(14)18(21)22)11-9-13(15(19)20)17(2)16-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid?
3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 23103282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).