1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid

C21H29N3O2 — CID 122035616

IUPAC1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(-n2cc(CN3CCC(C(=O)O)CC3)c(C(C)(C)C)n2)cc1
InChIInChI=1S/C21H29N3O2/c1-15-5-7-18(8-6-15)24-14-17(19(22-24)21(2,3)4)13-23-11-9-16(10-12-23)20(25)26/h5-8,14,16H,9-13H2,1-4H3,(H,25,26)
InChIKeyCEEGPXFZFBIXAG-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.77
Rot. Bonds4

About 1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid

1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 122035616) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid
PubChem CID122035616
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid
SMILESCc1ccc(-n2cc(CN3CCC(C(=O)O)CC3)c(C(C)(C)C)n2)cc1
InChIInChI=1S/C21H29N3O2/c1-15-5-7-18(8-6-15)24-14-17(19(22-24)21(2,3)4)13-23-11-9-16(10-12-23)20(25)26/h5-8,14,16H,9-13H2,1-4H3,(H,25,26)
InChIKeyCEEGPXFZFBIXAG-UHFFFAOYSA-N
XLogP3.77
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid (CID 122035616) is 1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid is Cc1ccc(-n2cc(CN3CCC(C(=O)O)CC3)c(C(C)(C)C)n2)cc1.
What is the InChIKey of 1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is CEEGPXFZFBIXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15-5-7-18(8-6-15)24-14-17(19(22-24)21(2,3)4)13-23-11-9-16(10-12-23)20(25)26/h5-8,14,16H,9-13H2,1-4H3,(H,25,26).
What are the key properties of 1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid?
1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 355.48 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122035616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).