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

C23H25BrFN5O2 — CID 24815479

IUPACN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C23H25BrFN5O2/c1-28-23(20(24)14-26-28)19-13-17(5-8-21(19)32-2)27-22(31)15-29-9-11-30(12-10-29)18-6-3-16(25)4-7-18/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,31)
InChIKeyCVRSSRKMKDTITG-UHFFFAOYSA-N
MW502.39 g/mol
LogP3.76
Rot. Bonds6

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

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide (PubChem CID 24815479) 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-(4-fluorophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
PubChem CID24815479
Molecular FormulaC23H25BrFN5O2
Molecular Weight502.39 g/mol
Exact Mass501.12
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C23H25BrFN5O2/c1-28-23(20(24)14-26-28)19-13-17(5-8-21(19)32-2)27-22(31)15-29-9-11-30(12-10-29)18-6-3-16(25)4-7-18/h3-8,13-14H,9-12,15H2,1-2H3,(H,27,31)
InChIKeyCVRSSRKMKDTITG-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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Related Compounds

Nelotanserin
CID 11683556
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,5-difluoro-phenyl)urea
CID 11154832
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11247569
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-cyano-phenyl)-urea
CID 11258838
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-bromo-phenyl)-urea
CID 11294575
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-trifluoromethyl-phenyl)urea
CID 11374796
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-Chloro-phenyl)-urea
CID 11453346
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-3-(2,4-difluorophenyl)urea
CID 11497283
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2-fluoro-phenyl)-urea
CID 11531833
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-fluoro-phenyl)-urea
CID 11567937
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-isopropyl-phenyl)urea
CID 11604671
1-(3,5-Bis-trifluoromethyl-phenyl)-3-[3-(4-bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-urea
CID 11656729

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide (CID 24815479) is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide is COc1ccc(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)cc1-c1c(Br)cnn1C.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide?
The InChIKey is CVRSSRKMKDTITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN5O2/c1-28-23(20(24)14-26-28)19-13-17(5-8-21(19)32-2)27-22(31)15-29-9-11-30(12-10-29)18-6-3-16(25)4-7-18/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-(4-fluorophenyl)piperazin-1-yl]acetamide?
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-2-[4-(4-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-(4-fluorophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 24815479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).