7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one

C21H37N3O — CID 155741246

IUPAC7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one
SMILESCCC(C)c1cnn(CC2CCN(CCCCC(=O)C(C)C)CC2)c1
InChIInChI=1S/C21H37N3O/c1-5-18(4)20-14-22-24(16-20)15-19-9-12-23(13-10-19)11-7-6-8-21(25)17(2)3/h14,16-19H,5-13,15H2,1-4H3
InChIKeyZIPXZEQPPXYAEB-UHFFFAOYSA-N
MW347.55 g/mol
LogP4.50
Rot. Bonds10

About 7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one

7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one (PubChem CID 155741246) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is 7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one.

Molecular Properties

Compound Name7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one
PubChem CID155741246
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC Name7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one
SMILESCCC(C)c1cnn(CC2CCN(CCCCC(=O)C(C)C)CC2)c1
InChIInChI=1S/C21H37N3O/c1-5-18(4)20-14-22-24(16-20)15-19-9-12-23(13-10-19)11-7-6-8-21(25)17(2)3/h14,16-19H,5-13,15H2,1-4H3
InChIKeyZIPXZEQPPXYAEB-UHFFFAOYSA-N
XLogP4.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one?
The IUPAC name of 7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one (CID 155741246) is 7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one.
What is the SMILES notation for 7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one?
The canonical SMILES for 7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one is CCC(C)c1cnn(CC2CCN(CCCCC(=O)C(C)C)CC2)c1.
What is the InChIKey of 7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one?
The InChIKey is ZIPXZEQPPXYAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O/c1-5-18(4)20-14-22-24(16-20)15-19-9-12-23(13-10-19)11-7-6-8-21(25)17(2)3/h14,16-19H,5-13,15H2,1-4H3.
What are the key properties of 7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one?
7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one has a molecular weight of 347.55 g/mol, XLogP of 4.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one is sourced from PubChem (CID 155741246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).