3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid

C15H16N2O5 — CID 117215572

IUPAC3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCOc1ccc(OC(=O)c2cc(C(=O)O)n(C(C)C)n2)cc1
InChIInChI=1S/C15H16N2O5/c1-9(2)17-13(14(18)19)8-12(16-17)15(20)22-11-6-4-10(21-3)5-7-11/h4-9H,1-3H3,(H,18,19)
InChIKeyAKINQNYFHVADIS-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.39
Rot. Bonds5

About 3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid

3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid (PubChem CID 117215572) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
PubChem CID117215572
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
SMILESCOc1ccc(OC(=O)c2cc(C(=O)O)n(C(C)C)n2)cc1
InChIInChI=1S/C15H16N2O5/c1-9(2)17-13(14(18)19)8-12(16-17)15(20)22-11-6-4-10(21-3)5-7-11/h4-9H,1-3H3,(H,18,19)
InChIKeyAKINQNYFHVADIS-UHFFFAOYSA-N
XLogP2.39
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117215568
1-propan-2-ylpyrazole-3,5-dicarboxylic acid
CID 117215590
5-methoxycarbonyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117218592
phenyl 3-amino-1-propan-2-ylpyrazole-5-carboxylate
CID 117218497
1-ethyl-3-(4-fluorophenoxy)carbonylpyrazole-5-carboxylic acid
CID 117215565
5-methoxy-1-propan-2-ylpyrazole-3-carboxylic acid
CID 83864411
1-[1-(3-methoxyphenyl)ethyl]-3-(methylcarbamoyl)pyrazole-5-carboxylic acid
CID 167262385
(3-hydroxyphenyl) 5-amino-1-propan-2-ylpyrazole-3-carboxylate
CID 117215470
1-[(4-methoxyphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306829
3-amino-1-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 83864095
5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid
CID 117218310
3-(3-amino-4-methoxyphenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 84761138

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid (CID 117215572) is 3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid is COc1ccc(OC(=O)c2cc(C(=O)O)n(C(C)C)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid?
The InChIKey is AKINQNYFHVADIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-9(2)17-13(14(18)19)8-12(16-17)15(20)22-11-6-4-10(21-3)5-7-11/h4-9H,1-3H3,(H,18,19).
What are the key properties of 3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid?
3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid has a molecular weight of 304.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid is sourced from PubChem (CID 117215572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).