3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide

C29H28BrFN4O2 — CID 3425180

IUPAC3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide
SMILESCCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C29H28BrFN4O2/c1-2-3-7-17-34(29(37)22-11-8-12-23(30)18-22)20-28(36)32-27-19-26(21-9-5-4-6-10-21)33-35(27)25-15-13-24(31)14-16-25/h4-6,8-16,18-19H,2-3,7,17,20H2,1H3,(H,32,36)
InChIKeyAKSCFSZEAXPDOO-UHFFFAOYSA-N
MW563.47 g/mol
LogP6.71
Rot. Bonds10

About 3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide

3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide (PubChem CID 3425180) has the molecular formula C29H28BrFN4O2 and a molecular weight of 563.47 g/mol. Its IUPAC name is 3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide
PubChem CID3425180
Molecular FormulaC29H28BrFN4O2
Molecular Weight563.47 g/mol
Exact Mass562.14
IUPAC Name3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide
SMILESCCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C29H28BrFN4O2/c1-2-3-7-17-34(29(37)22-11-8-12-23(30)18-22)20-28(36)32-27-19-26(21-9-5-4-6-10-21)33-35(27)25-15-13-24(31)14-16-25/h4-6,8-16,18-19H,2-3,7,17,20H2,1H3,(H,32,36)
InChIKeyAKSCFSZEAXPDOO-UHFFFAOYSA-N
XLogP6.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.47
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 4156919
n-(1,3-Diphenyl-1h-pyrazol-5-yl)-4-fluorobenzamide
CID 11164167
N-(2,5-Diphenyl-2H-pyrazol-3-yl)-3-fluoro-benzamide
CID 11451163
N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-methylbenzamide
CID 11462332
N-(1,3-diphenyl-1H-pyrazol-5-yl)-3,4-difluorobenzamide
CID 11222596
N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)benzamide
CID 11246786
5-(benzoylamino)-4-bromo-N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-1H-pyrazole-3-carboxamide
CID 23630513
4-bromo-N-(2,3-dihydro-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl)-5-[(2-fluorobenzoyl)amino]-1H-pyrazole-3-carboxamide
CID 23630813
US12409171, Name RG-0007413
CID 155415365
US12409171, Name RG-0014039
CID 155424282
N-(1,3-diphenyl-1H-pyrazol-5-yl)-2-fluorobenzamide
CID 342595
N-(1,3-diphenyl-1H-pyrazol-5-yl)-3-methylbenzamide
CID 11279648

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide?
The IUPAC name of 3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide (CID 3425180) is 3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide.
What is the SMILES notation for 3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide?
The canonical SMILES for 3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide is CCCCCN(CC(=O)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide?
The InChIKey is AKSCFSZEAXPDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrFN4O2/c1-2-3-7-17-34(29(37)22-11-8-12-23(30)18-22)20-28(36)32-27-19-26(21-9-5-4-6-10-21)33-35(27)25-15-13-24(31)14-16-25/h4-6,8-16,18-19H,2-3,7,17,20H2,1H3,(H,32,36).
What are the key properties of 3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide?
3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide has a molecular weight of 563.47 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylbenzamide is sourced from PubChem (CID 3425180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).