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

C18H14ClFN2O4 — CID 3806982

IUPAC1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(O)c(O)c2)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN2O4/c1-2-13-16(18(25)26)17(9-3-6-14(23)15(24)7-9)21-22(13)10-4-5-12(20)11(19)8-10/h3-8,23-24H,2H2,1H3,(H,25,26)
InChIKeyGGIGKBGNXWRGPT-UHFFFAOYSA-N
MW376.77 g/mol
LogP4.00
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-ethylpyrazole-4-carboxylic acid (PubChem CID 3806982) has the molecular formula C18H14ClFN2O4 and a molecular weight of 376.77 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-ethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-ethylpyrazole-4-carboxylic acid
PubChem CID3806982
Molecular FormulaC18H14ClFN2O4
Molecular Weight376.77 g/mol
Exact Mass376.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-ethylpyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(O)c(O)c2)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN2O4/c1-2-13-16(18(25)26)17(9-3-6-14(23)15(24)7-9)21-22(13)10-4-5-12(20)11(19)8-10/h3-8,23-24H,2H2,1H3,(H,25,26)
InChIKeyGGIGKBGNXWRGPT-UHFFFAOYSA-N
XLogP4.00
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 54.00
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-ethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-ethylpyrazole-4-carboxylic acid (CID 3806982) is 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-ethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-ethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-ethylpyrazole-4-carboxylic acid is CCc1c(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-ethylpyrazole-4-carboxylic acid?
The InChIKey is GGIGKBGNXWRGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4/c1-2-13-16(18(25)26)17(9-3-6-14(23)15(24)7-9)21-22(13)10-4-5-12(20)11(19)8-10/h3-8,23-24H,2H2,1H3,(H,25,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-ethylpyrazole-4-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-ethylpyrazole-4-carboxylic acid has a molecular weight of 376.77 g/mol, XLogP of 4.00, 4 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-ethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3806982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).