1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid

C22H32N2O2 — CID 3834845

IUPAC1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(CC(C)(C)C)nn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H32N2O2/c1-14(2)19-18(20(25)26)17(13-21(3,4)5)23-24(19)16-11-9-15(10-12-16)22(6,7)8/h9-12,14H,13H2,1-8H3,(H,25,26)
InChIKeyCMXPLRAWVHWQAI-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.58
Rot. Bonds4

About 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid

1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 3834845) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID3834845
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(CC(C)(C)C)nn1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H32N2O2/c1-14(2)19-18(20(25)26)17(13-21(3,4)5)23-24(19)16-11-9-15(10-12-16)22(6,7)8/h9-12,14H,13H2,1-8H3,(H,25,26)
InChIKeyCMXPLRAWVHWQAI-UHFFFAOYSA-N
XLogP5.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylphenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3680388
1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
CID 3728413
1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid
CID 3804744
1-(4-cyanophenyl)-3-(2,2-dimethylpropyl)-5-propylpyrazole-4-carboxylic acid
CID 3612633
1-(4-cyanophenyl)-3-(2-phenylethyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3775734
1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3699576
1-(3-chlorophenyl)-3-(2,2-dimethylpropyl)-5-phenylpyrazole-4-carboxylic acid
CID 3767155
1-(4-tert-butylphenyl)-3-hex-3-enyl-5-methylpyrazole-4-carboxylic acid
CID 3864772
1-(4-tert-butylphenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652230
3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 3681789
5-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 81254450
[2-(4-tert-butylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 96668709

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid (CID 3834845) is 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid is CC(C)c1c(C(=O)O)c(CC(C)(C)C)nn1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is CMXPLRAWVHWQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-14(2)19-18(20(25)26)17(13-21(3,4)5)23-24(19)16-11-9-15(10-12-16)22(6,7)8/h9-12,14H,13H2,1-8H3,(H,25,26).
What are the key properties of 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid?
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 356.51 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 3834845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).