N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide

C24H26BrN6O3P — CID 2319682

IUPACN-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccccc2)c1P(=O)(Nc1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C24H26BrN6O3P/c1-18-22(23(31(28-18)13-5-12-26)27-24(32)19-6-3-2-4-7-19)35(33,30-14-16-34-17-15-30)29-21-10-8-20(25)9-11-21/h2-4,6-11H,5,13-17H2,1H3,(H,27,32)(H,29,33)
InChIKeyASXARZFUMXXNRE-UHFFFAOYSA-N
MW557.39 g/mol
LogP4.38
Rot. Bonds8

About N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide

N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide (PubChem CID 2319682) has the molecular formula C24H26BrN6O3P and a molecular weight of 557.39 g/mol. Its IUPAC name is N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
PubChem CID2319682
Molecular FormulaC24H26BrN6O3P
Molecular Weight557.39 g/mol
Exact Mass556.10
IUPAC NameN-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccccc2)c1P(=O)(Nc1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C24H26BrN6O3P/c1-18-22(23(31(28-18)13-5-12-26)27-24(32)19-6-3-2-4-7-19)35(33,30-14-16-34-17-15-30)29-21-10-8-20(25)9-11-21/h2-4,6-11H,5,13-17H2,1H3,(H,27,32)(H,29,33)
InChIKeyASXARZFUMXXNRE-UHFFFAOYSA-N
XLogP4.38
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.39
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide
CID 2316385
N-(4-Bromo-3-methylphenyl)-4-({2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL}methyl)benzamide
CID 16022754
4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 2310757
4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide
CID 2310751
4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide
CID 2310756
4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide
CID 11864497
N-(4-Bromo-2-fluorophenyl)-4-({2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL}methyl)benzamide
CID 46279462
2-bromo-N-[3-[[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]amino]-3-oxopropyl]-5-fluorobenzamide
CID 56169699
[5-[(4-bromobenzoyl)amino]-1-(2-cyanoethyl)-3-methylpyrazol-4-yl]-N-[3-(trifluoromethyl)phenyl]phosphonamidic acid
CID 167884222
3-bromo-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-morpholin-4-ylbenzamide
CID 172890565
3-bromo-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3642059
2-[1-(4-Bromophenyl)-N-(2-methoxyethyl)formamido]-N-(1,3-diphenyl-1H-pyrazol-5-YL)acetamide
CID 3883496

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide?
The IUPAC name of N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide (CID 2319682) is N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide is Cc1nn(CCC#N)c(NC(=O)c2ccccc2)c1P(=O)(Nc1ccc(Br)cc1)N1CCOCC1.
What is the InChIKey of N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide?
The InChIKey is ASXARZFUMXXNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN6O3P/c1-18-22(23(31(28-18)13-5-12-26)27-24(32)19-6-3-2-4-7-19)35(33,30-14-16-34-17-15-30)29-21-10-8-20(25)9-11-21/h2-4,6-11H,5,13-17H2,1H3,(H,27,32)(H,29,33).
What are the key properties of N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide?
N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide has a molecular weight of 557.39 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 2319682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).