6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

C17H27N3O3 — CID 122112776

IUPAC6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CC(C(=O)O)CCC2C)cnn1CCC(C)C
InChIInChI=1S/C17H27N3O3/c1-11(2)7-8-20-13(4)15(9-18-20)16(21)19-10-14(17(22)23)6-5-12(19)3/h9,11-12,14H,5-8,10H2,1-4H3,(H,22,23)
InChIKeyNBNKRBILVBKKCB-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.56
Rot. Bonds5

About 6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid

6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122112776) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
PubChem CID122112776
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CC(C(=O)O)CCC2C)cnn1CCC(C)C
InChIInChI=1S/C17H27N3O3/c1-11(2)7-8-20-13(4)15(9-18-20)16(21)19-10-14(17(22)23)6-5-12(19)3/h9,11-12,14H,5-8,10H2,1-4H3,(H,22,23)
InChIKeyNBNKRBILVBKKCB-UHFFFAOYSA-N
XLogP2.56
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-1-(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122112768
5-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122117136
(3S,4S)-4-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112047
(2R)-1-(5-methyl-1-propylpyrazole-4-carbonyl)azetidine-2-carboxylic acid
CID 97274134
ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate
CID 63235032
1-(4,5-dimethylthiophene-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112886
1-(2,5-dimethylfuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083917
6-methyl-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 122083597
(2S,3S)-1-(1-butyl-5-methylpyrazole-4-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116845
4-[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 120526129
1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112700
1-(3,5-dimethylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113561

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid (CID 122112776) is 6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is Cc1c(C(=O)N2CC(C(=O)O)CCC2C)cnn1CCC(C)C.
What is the InChIKey of 6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is NBNKRBILVBKKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(2)7-8-20-13(4)15(9-18-20)16(21)19-10-14(17(22)23)6-5-12(19)3/h9,11-12,14H,5-8,10H2,1-4H3,(H,22,23).
What are the key properties of 6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid?
6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122112776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).