N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide

C23H33BrN4O3 — CID 66927844

IUPACN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide
SMILESCC(C)CCC(=O)Nc1ccc(OCCN2CCC(O)CC2)c(-c2c(Br)cnn2C)c1
InChIInChI=1S/C23H33BrN4O3/c1-16(2)4-7-22(30)26-17-5-6-21(19(14-17)23-20(24)15-25-27(23)3)31-13-12-28-10-8-18(29)9-11-28/h5-6,14-16,18,29H,4,7-13H2,1-3H3,(H,26,30)
InChIKeyPASPSWMMXKMTKK-UHFFFAOYSA-N
MW493.45 g/mol
LogP4.06
Rot. Bonds9

About N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide (PubChem CID 66927844) has the molecular formula C23H33BrN4O3 and a molecular weight of 493.45 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide
PubChem CID66927844
Molecular FormulaC23H33BrN4O3
Molecular Weight493.45 g/mol
Exact Mass492.17
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide
SMILESCC(C)CCC(=O)Nc1ccc(OCCN2CCC(O)CC2)c(-c2c(Br)cnn2C)c1
InChIInChI=1S/C23H33BrN4O3/c1-16(2)4-7-22(30)26-17-5-6-21(19(14-17)23-20(24)15-25-27(23)3)31-13-12-28-10-8-18(29)9-11-28/h5-6,14-16,18,29H,4,7-13H2,1-3H3,(H,26,30)
InChIKeyPASPSWMMXKMTKK-UHFFFAOYSA-N
XLogP4.06
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide (CID 66927844) is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide is CC(C)CCC(=O)Nc1ccc(OCCN2CCC(O)CC2)c(-c2c(Br)cnn2C)c1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide?
The InChIKey is PASPSWMMXKMTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN4O3/c1-16(2)4-7-22(30)26-17-5-6-21(19(14-17)23-20(24)15-25-27(23)3)31-13-12-28-10-8-18(29)9-11-28/h5-6,14-16,18,29H,4,7-13H2,1-3H3,(H,26,30).
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide?
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide has a molecular weight of 493.45 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide is sourced from PubChem (CID 66927844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).