2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide

C27H34BrN5O2 — CID 42877724

IUPAC2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCOCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)c1ccccc1Br
InChIInChI=1S/C27H34BrN5O2/c1-21-24(20-32(14-9-19-35-3)27(34)23-12-7-8-13-25(23)28)26(31-17-15-30(2)16-18-31)33(29-21)22-10-5-4-6-11-22/h4-8,10-13H,9,14-20H2,1-3H3
InChIKeyMUAHGTNODVQYEG-UHFFFAOYSA-N
MW540.51 g/mol
LogP4.37
Rot. Bonds9

About 2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide

2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide (PubChem CID 42877724) has the molecular formula C27H34BrN5O2 and a molecular weight of 540.51 g/mol. Its IUPAC name is 2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide
PubChem CID42877724
Molecular FormulaC27H34BrN5O2
Molecular Weight540.51 g/mol
Exact Mass539.19
IUPAC Name2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCOCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)c1ccccc1Br
InChIInChI=1S/C27H34BrN5O2/c1-21-24(20-32(14-9-19-35-3)27(34)23-12-7-8-13-25(23)28)26(31-17-15-30(2)16-18-31)33(29-21)22-10-5-4-6-11-22/h4-8,10-13H,9,14-20H2,1-3H3
InChIKeyMUAHGTNODVQYEG-UHFFFAOYSA-N
XLogP4.37
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-propylbenzamide
CID 42876059
1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea
CID 42877728
4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 42877701
2-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46078929
4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide
CID 42877732
3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46080411
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 46080403
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-3-nitrobenzamide
CID 46080400
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 46080417
(2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide
CID 93009255
2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide
CID 46078862
3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea
CID 46080497

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of 2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide (CID 42877724) is 2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for 2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for 2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide is COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide?
The InChIKey is MUAHGTNODVQYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrN5O2/c1-21-24(20-32(14-9-19-35-3)27(34)23-12-7-8-13-25(23)28)26(31-17-15-30(2)16-18-31)33(29-21)22-10-5-4-6-11-22/h4-8,10-13H,9,14-20H2,1-3H3.
What are the key properties of 2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide?
2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide has a molecular weight of 540.51 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 42877724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).