4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide

C25H30BrN5O — CID 33138536

IUPAC4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCc1nn(-c2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)cc2)c(C)c1Br
InChIInChI=1S/C25H30BrN5O/c1-19-24(26)20(2)31(28-19)23-11-9-21(10-12-23)25(32)27-13-6-14-29-15-17-30(18-16-29)22-7-4-3-5-8-22/h3-5,7-12H,6,13-18H2,1-2H3,(H,27,32)
InChIKeyLWBZHGBWZNNBKM-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.19
Rot. Bonds7

About 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide

4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide (PubChem CID 33138536) has the molecular formula C25H30BrN5O and a molecular weight of 496.45 g/mol. Its IUPAC name is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
PubChem CID33138536
Molecular FormulaC25H30BrN5O
Molecular Weight496.45 g/mol
Exact Mass495.16
IUPAC Name4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
SMILESCc1nn(-c2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)cc2)c(C)c1Br
InChIInChI=1S/C25H30BrN5O/c1-19-24(26)20(2)31(28-19)23-11-9-21(10-12-23)25(32)27-13-6-14-29-15-17-30(18-16-29)22-7-4-3-5-8-22/h3-5,7-12H,6,13-18H2,1-2H3,(H,27,32)
InChIKeyLWBZHGBWZNNBKM-UHFFFAOYSA-N
XLogP4.19
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-phenylpiperazin-1-yl)propyl]-4-pyrazol-1-ylbenzamide
CID 33134748
ethyl 5-methyl-1-[4-[4-(4-phenylpiperazin-1-yl)butylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 55860992
4-(5-methylpyrazol-1-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 46602275
4-(methoxymethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 38448613
6-methyl-4-oxo-1-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]pyridazine-3-carboxamide
CID 38447789
4-cyano-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224510
3,5-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55860989
N-[3-oxo-3-[3-(4-phenylpiperazin-1-yl)propylamino]propyl]benzamide
CID 43071347
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477685
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-phenylbenzamide
CID 41277718
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 46410529
2,5-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224502

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide (CID 33138536) is 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide is Cc1nn(-c2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)cc2)c(C)c1Br.
What is the InChIKey of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
The InChIKey is LWBZHGBWZNNBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5O/c1-19-24(26)20(2)31(28-19)23-11-9-21(10-12-23)25(32)27-13-6-14-29-15-17-30(18-16-29)22-7-4-3-5-8-22/h3-5,7-12H,6,13-18H2,1-2H3,(H,27,32).
What are the key properties of 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide?
4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide has a molecular weight of 496.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 33138536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).