1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid

C23H26N2O4 — CID 3379091

IUPAC1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc(O)c(O)c2)nn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26N2O4/c1-5-6-17-20(22(28)29)21(14-7-12-18(26)19(27)13-14)24-25(17)16-10-8-15(9-11-16)23(2,3)4/h7-13,26-27H,5-6H2,1-4H3,(H,28,29)
InChIKeyKZLHMSUTMLTCAD-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.90
Rot. Bonds5

About 1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid

1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid (PubChem CID 3379091) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
PubChem CID3379091
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)c(-c2ccc(O)c(O)c2)nn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H26N2O4/c1-5-6-17-20(22(28)29)21(14-7-12-18(26)19(27)13-14)24-25(17)16-10-8-15(9-11-16)23(2,3)4/h7-13,26-27H,5-6H2,1-4H3,(H,28,29)
InChIKeyKZLHMSUTMLTCAD-UHFFFAOYSA-N
XLogP4.90
TPSA95.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.90
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-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid (CID 3379091) is 1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid is CCCc1c(C(=O)O)c(-c2ccc(O)c(O)c2)nn1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid?
The InChIKey is KZLHMSUTMLTCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-5-6-17-20(22(28)29)21(14-7-12-18(26)19(27)13-14)24-25(17)16-10-8-15(9-11-16)23(2,3)4/h7-13,26-27H,5-6H2,1-4H3,(H,28,29).
What are the key properties of 1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid?
1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(3,4-dihydroxyphenyl)-5-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3379091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).