1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid

C18H30N4O3 — CID 122079257

IUPAC1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)N2CCCC(C(=O)O)C2)n(C(C)(C)C)n1
InChIInChI=1S/C18H30N4O3/c1-17(2,3)13-10-14(22(20-13)18(4,5)6)19-16(25)21-9-7-8-12(11-21)15(23)24/h10,12H,7-9,11H2,1-6H3,(H,19,25)(H,23,24)
InChIKeyPTBFUONDUJNGCP-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.26
Rot. Bonds2

About 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid

1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122079257) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122079257
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)N2CCCC(C(=O)O)C2)n(C(C)(C)C)n1
InChIInChI=1S/C18H30N4O3/c1-17(2,3)13-10-14(22(20-13)18(4,5)6)19-16(25)21-9-7-8-12(11-21)15(23)24/h10,12H,7-9,11H2,1-6H3,(H,19,25)(H,23,24)
InChIKeyPTBFUONDUJNGCP-UHFFFAOYSA-N
XLogP3.26
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079262
1-[(1-benzyl-3-tert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122075393
(3S)-N-(1,3-ditert-butylpyrazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97321206
(3S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 81118220
1-[(1-tert-butyl-1,2,4-triazol-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122089621
3-amino-N-(1,3-ditert-butylpyrazol-5-yl)cyclohexane-1-carboxamide;hydrochloride
CID 119747399
N-(1,3-ditert-butylpyrazol-5-yl)-2-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 139009277
1-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122079292
1-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]carbamoyl]piperidine-4-carboxylic acid
CID 122075912
1-[[3-(5-chlorothiophen-2-yl)-1-methylpyrazol-5-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122091976
(3S)-1-[(3,5-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125485
(3R)-1-[(3,5-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120122

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid (CID 122079257) is 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid is CC(C)(C)c1cc(NC(=O)N2CCCC(C(=O)O)C2)n(C(C)(C)C)n1.
What is the InChIKey of 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is PTBFUONDUJNGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-17(2,3)13-10-14(22(20-13)18(4,5)6)19-16(25)21-9-7-8-12(11-21)15(23)24/h10,12H,7-9,11H2,1-6H3,(H,19,25)(H,23,24).
What are the key properties of 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid?
1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-ditert-butylpyrazol-5-yl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122079257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).