1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid

C19H16ClFN2O4 — CID 3786556

IUPAC1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc(O)c(O)c2)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClFN2O4/c1-2-3-14-17(19(26)27)18(10-4-7-15(24)16(25)8-10)22-23(14)11-5-6-13(21)12(20)9-11/h4-9,24-25H,2-3H2,1H3,(H,26,27)
InChIKeyUFWQMURGGDGBRA-UHFFFAOYSA-N
MW390.80 g/mol
LogP4.39
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid

1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid (PubChem CID 3786556) has the molecular formula C19H16ClFN2O4 and a molecular weight of 390.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
PubChem CID3786556
Molecular FormulaC19H16ClFN2O4
Molecular Weight390.80 g/mol
Exact Mass390.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc(O)c(O)c2)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H16ClFN2O4/c1-2-3-14-17(19(26)27)18(10-4-7-15(24)16(25)8-10)22-23(14)11-5-6-13(21)12(20)9-11/h4-9,24-25H,2-3H2,1H3,(H,26,27)
InChIKeyUFWQMURGGDGBRA-UHFFFAOYSA-N
XLogP4.39
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid (CID 3786556) is 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid is CCCc1c(C(=O)O)c(-c2ccc(O)c(O)c2)nn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid?
The InChIKey is UFWQMURGGDGBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4/c1-2-3-14-17(19(26)27)18(10-4-7-15(24)16(25)8-10)22-23(14)11-5-6-13(21)12(20)9-11/h4-9,24-25H,2-3H2,1H3,(H,26,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid has a molecular weight of 390.80 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3786556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).