4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide

C24H25ClN7O5P — CID 4206293

IUPAC4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIInChI=1S/C24H25ClN7O5P/c1-17-22(23(31(28-17)12-2-11-26)27-24(33)18-3-5-19(25)6-4-18)38(36,30-13-15-37-16-14-30)29-20-7-9-21(10-8-20)32(34)35/h3-10H,2,12-16H2,1H3,(H,27,33)(H,29,36)
InChIKeyUYLJIUCVEUCOTK-UHFFFAOYSA-N
MW557.94 g/mol
LogP4.18
Rot. Bonds9

About 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide

4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide (PubChem CID 4206293) has the molecular formula C24H25ClN7O5P and a molecular weight of 557.94 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
PubChem CID4206293
Molecular FormulaC24H25ClN7O5P
Molecular Weight557.94 g/mol
Exact Mass557.13
IUPAC Name4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChIInChI=1S/C24H25ClN7O5P/c1-17-22(23(31(28-17)12-2-11-26)27-24(33)18-3-5-19(25)6-4-18)38(36,30-13-15-37-16-14-30)29-20-7-9-21(10-8-20)32(34)35/h3-10H,2,12-16H2,1H3,(H,27,33)(H,29,36)
InChIKeyUYLJIUCVEUCOTK-UHFFFAOYSA-N
XLogP4.18
TPSA155.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.94
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide (CID 4206293) is 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide is Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1.
What is the InChIKey of 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide?
The InChIKey is UYLJIUCVEUCOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN7O5P/c1-17-22(23(31(28-17)12-2-11-26)27-24(33)18-3-5-19(25)6-4-18)38(36,30-13-15-37-16-14-30)29-20-7-9-21(10-8-20)32(34)35/h3-10H,2,12-16H2,1H3,(H,27,33)(H,29,36).
What are the key properties of 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide?
4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide has a molecular weight of 557.94 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide is sourced from PubChem (CID 4206293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).