N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide

C23H25BrFN5O2 — CID 24815231

IUPACN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C23H25BrFN5O2/c1-28-23(18(24)14-26-28)17-13-16(7-8-21(17)32-2)27-22(31)15-29-9-11-30(12-10-29)20-6-4-3-5-19(20)25/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,31)
InChIKeyFGUMUYCQJJHMFP-UHFFFAOYSA-N
MW502.39 g/mol
LogP3.76
Rot. Bonds6

About N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide (PubChem CID 24815231) has the molecular formula C23H25BrFN5O2 and a molecular weight of 502.39 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
PubChem CID24815231
Molecular FormulaC23H25BrFN5O2
Molecular Weight502.39 g/mol
Exact Mass501.12
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C23H25BrFN5O2/c1-28-23(18(24)14-26-28)17-13-16(7-8-21(17)32-2)27-22(31)15-29-9-11-30(12-10-29)20-6-4-3-5-19(20)25/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,31)
InChIKeyFGUMUYCQJJHMFP-UHFFFAOYSA-N
XLogP3.76
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
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-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide (CID 24815231) is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide is COc1ccc(NC(=O)CN2CCN(c3ccccc3F)CC2)cc1-c1c(Br)cnn1C.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide?
The InChIKey is FGUMUYCQJJHMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN5O2/c1-28-23(18(24)14-26-28)17-13-16(7-8-21(17)32-2)27-22(31)15-29-9-11-30(12-10-29)20-6-4-3-5-19(20)25/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,31).
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide?
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide has a molecular weight of 502.39 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 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-methoxyphenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 24815231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).