1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid

C15H25N3O2 — CID 64785002

IUPAC1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid
SMILESCCC(C)n1ccc(CN2CCC(C)(C(=O)O)CC2)n1
InChIInChI=1S/C15H25N3O2/c1-4-12(2)18-8-5-13(16-18)11-17-9-6-15(3,7-10-17)14(19)20/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,19,20)
InChIKeyPKKPMVQCBGSQIG-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.54
Rot. Bonds5

About 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid

1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid (PubChem CID 64785002) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid
PubChem CID64785002
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid
SMILESCCC(C)n1ccc(CN2CCC(C)(C(=O)O)CC2)n1
InChIInChI=1S/C15H25N3O2/c1-4-12(2)18-8-5-13(16-18)11-17-9-6-15(3,7-10-17)14(19)20/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,19,20)
InChIKeyPKKPMVQCBGSQIG-UHFFFAOYSA-N
XLogP2.54
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid (CID 64785002) is 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid is CCC(C)n1ccc(CN2CCC(C)(C(=O)O)CC2)n1.
What is the InChIKey of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid?
The InChIKey is PKKPMVQCBGSQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-12(2)18-8-5-13(16-18)11-17-9-6-15(3,7-10-17)14(19)20/h5,8,12H,4,6-7,9-11H2,1-3H3,(H,19,20).
What are the key properties of 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid?
1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butan-2-ylpyrazol-3-yl)methyl]-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 64785002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).