2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid

C21H21FN2O5 — CID 135132873

IUPAC2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid
SMILESCOCOCc1cccc(C(=O)O)c1-c1cc(-c2ccc(F)cc2)nn1COC
InChIInChI=1S/C21H21FN2O5/c1-27-12-24-19(10-18(23-24)14-6-8-16(22)9-7-14)20-15(11-29-13-28-2)4-3-5-17(20)21(25)26/h3-10H,11-13H2,1-2H3,(H,25,26)
InChIKeyBSZACFRTNDWMAE-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.78
Rot. Bonds9

About 2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid

2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid (PubChem CID 135132873) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid
PubChem CID135132873
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Name2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid
SMILESCOCOCc1cccc(C(=O)O)c1-c1cc(-c2ccc(F)cc2)nn1COC
InChIInChI=1S/C21H21FN2O5/c1-27-12-24-19(10-18(23-24)14-6-8-16(22)9-7-14)20-15(11-29-13-28-2)4-3-5-17(20)21(25)26/h3-10H,11-13H2,1-2H3,(H,25,26)
InChIKeyBSZACFRTNDWMAE-UHFFFAOYSA-N
XLogP3.78
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid (CID 135132873) is 2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid is COCOCc1cccc(C(=O)O)c1-c1cc(-c2ccc(F)cc2)nn1COC.
What is the InChIKey of 2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid?
The InChIKey is BSZACFRTNDWMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-27-12-24-19(10-18(23-24)14-6-8-16(22)9-7-14)20-15(11-29-13-28-2)4-3-5-17(20)21(25)26/h3-10H,11-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid?
2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid has a molecular weight of 400.41 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-1-(methoxymethyl)pyrazol-5-yl]-3-(methoxymethoxymethyl)benzoic acid is sourced from PubChem (CID 135132873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).