4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide

C24H27ClN7O4P — CID 3382218

IUPAC4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILESCCN(CC)P(=O)(Nc1ccc([N+](=O)[O-])cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN7O4P/c1-4-30(5-2)37(36,29-20-11-13-21(14-12-20)32(34)35)22-17(3)28-31(16-6-15-26)23(22)27-24(33)18-7-9-19(25)10-8-18/h7-14H,4-6,16H2,1-3H3,(H,27,33)(H,29,36)
InChIKeyCLRBUOIUXOJEFB-UHFFFAOYSA-N
MW543.95 g/mol
LogP5.19
Rot. Bonds11

About 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide

4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide (PubChem CID 3382218) has the molecular formula C24H27ClN7O4P and a molecular weight of 543.95 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
PubChem CID3382218
Molecular FormulaC24H27ClN7O4P
Molecular Weight543.95 g/mol
Exact Mass543.16
IUPAC Name4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILESCCN(CC)P(=O)(Nc1ccc([N+](=O)[O-])cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN7O4P/c1-4-30(5-2)37(36,29-20-11-13-21(14-12-20)32(34)35)22-17(3)28-31(16-6-15-26)23(22)27-24(33)18-7-9-19(25)10-8-18/h7-14H,4-6,16H2,1-3H3,(H,27,33)(H,29,36)
InChIKeyCLRBUOIUXOJEFB-UHFFFAOYSA-N
XLogP5.19
TPSA146.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.95
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide
CID 2316385
2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
CID 3256523
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-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 2320452
N1-(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)-4-nitrobenzamide
CID 2818784
4-chloro-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)benzamide
CID 24983126
4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
CID 4206293
2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 4642335
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide (CID 3382218) is 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide is CCN(CC)P(=O)(Nc1ccc([N+](=O)[O-])cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The InChIKey is CLRBUOIUXOJEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN7O4P/c1-4-30(5-2)37(36,29-20-11-13-21(14-12-20)32(34)35)22-17(3)28-31(16-6-15-26)23(22)27-24(33)18-7-9-19(25)10-8-18/h7-14H,4-6,16H2,1-3H3,(H,27,33)(H,29,36).
What are the key properties of 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide?
4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide has a molecular weight of 543.95 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 3382218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).