4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid

C16H24BrN3O4 — CID 67516530

IUPAC4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid
SMILESCCOC(=O)C1(Cc2cnn(C(C)C)c2Br)CCN(C(=O)O)CC1
InChIInChI=1S/C16H24BrN3O4/c1-4-24-14(21)16(5-7-19(8-6-16)15(22)23)9-12-10-18-20(11(2)3)13(12)17/h10-11H,4-9H2,1-3H3,(H,22,23)
InChIKeyCLCWSMSSZJAHOY-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.09
Rot. Bonds5

About 4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid

4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid (PubChem CID 67516530) has the molecular formula C16H24BrN3O4 and a molecular weight of 402.29 g/mol. Its IUPAC name is 4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid
PubChem CID67516530
Molecular FormulaC16H24BrN3O4
Molecular Weight402.29 g/mol
Exact Mass401.10
IUPAC Name4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid
SMILESCCOC(=O)C1(Cc2cnn(C(C)C)c2Br)CCN(C(=O)O)CC1
InChIInChI=1S/C16H24BrN3O4/c1-4-24-14(21)16(5-7-19(8-6-16)15(22)23)9-12-10-18-20(11(2)3)13(12)17/h10-11H,4-9H2,1-3H3,(H,22,23)
InChIKeyCLCWSMSSZJAHOY-UHFFFAOYSA-N
XLogP3.09
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid (CID 67516530) is 4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid is CCOC(=O)C1(Cc2cnn(C(C)C)c2Br)CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid?
The InChIKey is CLCWSMSSZJAHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O4/c1-4-24-14(21)16(5-7-19(8-6-16)15(22)23)9-12-10-18-20(11(2)3)13(12)17/h10-11H,4-9H2,1-3H3,(H,22,23).
What are the key properties of 4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid?
4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid has a molecular weight of 402.29 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1-propan-2-ylpyrazol-4-yl)methyl]-4-ethoxycarbonylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67516530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).