1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid

C21H28N4O3 — CID 122075393

IUPAC1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)N2CCCC(C(=O)O)C2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)17-12-18(25(23-17)13-15-8-5-4-6-9-15)22-20(28)24-11-7-10-16(14-24)19(26)27/h4-6,8-9,12,16H,7,10-11,13-14H2,1-3H3,(H,22,28)(H,26,27)
InChIKeyOOFUOVPQLUWVBJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.56
Rot. Bonds4

About 1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid

1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122075393) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122075393
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)N2CCCC(C(=O)O)C2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)17-12-18(25(23-17)13-15-8-5-4-6-9-15)22-20(28)24-11-7-10-16(14-24)19(26)27/h4-6,8-9,12,16H,7,10-11,13-14H2,1-3H3,(H,22,28)(H,26,27)
InChIKeyOOFUOVPQLUWVBJ-UHFFFAOYSA-N
XLogP3.56
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075426
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 55556615
1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122079257
N-(1-benzyl-3-tert-butylpyrazol-5-yl)piperidine-3-carboxamide
CID 119279361
1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079262
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-1-(5-chloro-2-pyridinyl)piperidine-4-carboxamide
CID 55687718
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(1-benzyl-3-tert-butylpyrazol-5-yl)acetamide;hydrochloride
CID 119704778
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55761895
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxamide
CID 112845124
1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318533
(3S)-1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512559
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 55554934

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid (CID 122075393) is 1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid is CC(C)(C)c1cc(NC(=O)N2CCCC(C(=O)O)C2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is OOFUOVPQLUWVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,3)17-12-18(25(23-17)13-15-8-5-4-6-9-15)22-20(28)24-11-7-10-16(14-24)19(26)27/h4-6,8-9,12,16H,7,10-11,13-14H2,1-3H3,(H,22,28)(H,26,27).
What are the key properties of 1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid?
1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122075393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).