N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide

C24H27BrClN6O2P — CID 2316385

IUPACN-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide
SMILESCCN(CC)P(=O)(Nc1ccc(Br)cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H27BrClN6O2P/c1-4-31(5-2)35(34,30-21-13-9-19(25)10-14-21)22-17(3)29-32(16-6-15-27)23(22)28-24(33)18-7-11-20(26)12-8-18/h7-14H,4-6,16H2,1-3H3,(H,28,33)(H,30,34)
InChIKeyDNZJUFKWADGGNJ-UHFFFAOYSA-N
MW577.85 g/mol
LogP6.05
Rot. Bonds10

About N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide

N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide (PubChem CID 2316385) has the molecular formula C24H27BrClN6O2P and a molecular weight of 577.85 g/mol. Its IUPAC name is N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide
PubChem CID2316385
Molecular FormulaC24H27BrClN6O2P
Molecular Weight577.85 g/mol
Exact Mass576.08
IUPAC NameN-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide
SMILESCCN(CC)P(=O)(Nc1ccc(Br)cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H27BrClN6O2P/c1-4-31(5-2)35(34,30-21-13-9-19(25)10-14-21)22-17(3)29-32(16-6-15-27)23(22)28-24(33)18-7-11-20(26)12-8-18/h7-14H,4-6,16H2,1-3H3,(H,28,33)(H,30,34)
InChIKeyDNZJUFKWADGGNJ-UHFFFAOYSA-N
XLogP6.05
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.85
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(1-cyclohexyl-3-phenyl-1H-pyrazol-5-yl)benzamide
CID 42601146
4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
CID 2310884
2,4-dichloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
CID 2320430
N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
CID 2319682
4-chloro-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)benzamide
CID 24983126
4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 3382218
2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 4642335
N-[4-bromo-1-(tert-butyl)-3-methyl-1H-pyrazol-5-yl]-4-chlorobenzamide
CID 2818812
4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide
CID 2310706
4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 2310757
N-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-chlorobenzamide
CID 2818781
4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide
CID 47785216

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide?
The IUPAC name of N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide (CID 2316385) is N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide?
The canonical SMILES for N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide is CCN(CC)P(=O)(Nc1ccc(Br)cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide?
The InChIKey is DNZJUFKWADGGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrClN6O2P/c1-4-31(5-2)35(34,30-21-13-9-19(25)10-14-21)22-17(3)29-32(16-6-15-27)23(22)28-24(33)18-7-11-20(26)12-8-18/h7-14H,4-6,16H2,1-3H3,(H,28,33)(H,30,34).
What are the key properties of N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide?
N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide has a molecular weight of 577.85 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide is sourced from PubChem (CID 2316385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).