2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid

C16H27N3O2 — CID 106744899

IUPAC2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid
SMILESCCC(CC)n1ccc(CN2CCC(C(=O)O)CC2C)n1
InChIInChI=1S/C16H27N3O2/c1-4-15(5-2)19-9-7-14(17-19)11-18-8-6-13(16(20)21)10-12(18)3/h7,9,12-13,15H,4-6,8,10-11H2,1-3H3,(H,20,21)
InChIKeyJZFXMHYQETVPDR-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.93
Rot. Bonds6

About 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid

2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 106744899) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid
PubChem CID106744899
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid
SMILESCCC(CC)n1ccc(CN2CCC(C(=O)O)CC2C)n1
InChIInChI=1S/C16H27N3O2/c1-4-15(5-2)19-9-7-14(17-19)11-18-8-6-13(16(20)21)10-12(18)3/h7,9,12-13,15H,4-6,8,10-11H2,1-3H3,(H,20,21)
InChIKeyJZFXMHYQETVPDR-UHFFFAOYSA-N
XLogP2.93
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane-2-carboxylic acid
CID 64784233
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 64783829
4-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 64783458
1-(3-methylcyclopentyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 65402570
2,5-dimethyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperazine
CID 64845272
2-(chloromethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]azepane
CID 116638656
4-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 65395111
1-[(1-ethylimidazol-2-yl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744805
8-[(1-pentan-3-ylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 64777691
1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 64777101
1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745111
2-methyl-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 106745213

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid (CID 106744899) is 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid is CCC(CC)n1ccc(CN2CCC(C(=O)O)CC2C)n1.
What is the InChIKey of 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is JZFXMHYQETVPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-4-15(5-2)19-9-7-14(17-19)11-18-8-6-13(16(20)21)10-12(18)3/h7,9,12-13,15H,4-6,8,10-11H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid?
2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 293.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 106744899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).