1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid

C29H38N2O3 — CID 3804744

IUPAC1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid
SMILESCC(CCCC(C)(C)O)Cc1nn(-c2ccc(C(C)(C)C)cc2)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C29H38N2O3/c1-20(11-10-18-29(5,6)34)19-24-25(27(32)33)26(21-12-8-7-9-13-21)31(30-24)23-16-14-22(15-17-23)28(2,3)4/h7-9,12-17,20,34H,10-11,18-19H2,1-6H3,(H,32,33)
InChIKeySWBSOKGDGMTSEA-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.65
Rot. Bonds9

About 1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid

1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid (PubChem CID 3804744) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid
PubChem CID3804744
Molecular FormulaC29H38N2O3
Molecular Weight462.63 g/mol
Exact Mass462.29
IUPAC Name1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid
SMILESCC(CCCC(C)(C)O)Cc1nn(-c2ccc(C(C)(C)C)cc2)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C29H38N2O3/c1-20(11-10-18-29(5,6)34)19-24-25(27(32)33)26(21-12-8-7-9-13-21)31(30-24)23-16-14-22(15-17-23)28(2,3)4/h7-9,12-17,20,34H,10-11,18-19H2,1-6H3,(H,32,33)
InChIKeySWBSOKGDGMTSEA-UHFFFAOYSA-N
XLogP6.65
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid (CID 3804744) is 1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid is CC(CCCC(C)(C)O)Cc1nn(-c2ccc(C(C)(C)C)cc2)c(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid?
The InChIKey is SWBSOKGDGMTSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-20(11-10-18-29(5,6)34)19-24-25(27(32)33)26(21-12-8-7-9-13-21)31(30-24)23-16-14-22(15-17-23)28(2,3)4/h7-9,12-17,20,34H,10-11,18-19H2,1-6H3,(H,32,33).
What are the key properties of 1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid?
1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid has a molecular weight of 462.63 g/mol, XLogP of 6.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3804744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).