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

C24H26Cl2N7O4P — CID 4642335

IUPAC2,4-dichloro-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)cc1Cl
InChIInChI=1S/C24H26Cl2N7O4P/c1-4-31(5-2)38(37,30-18-8-10-19(11-9-18)33(35)36)22-16(3)29-32(14-6-13-27)23(22)28-24(34)20-12-7-17(25)15-21(20)26/h7-12,15H,4-6,14H2,1-3H3,(H,28,34)(H,30,37)
InChIKeyROECIFXWYXQWQB-UHFFFAOYSA-N
MW578.40 g/mol
LogP5.84
Rot. Bonds11

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

2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide (PubChem CID 4642335) has the molecular formula C24H26Cl2N7O4P and a molecular weight of 578.40 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
PubChem CID4642335
Molecular FormulaC24H26Cl2N7O4P
Molecular Weight578.40 g/mol
Exact Mass577.12
IUPAC Name2,4-dichloro-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)cc1Cl
InChIInChI=1S/C24H26Cl2N7O4P/c1-4-31(5-2)38(37,30-18-8-10-19(11-9-18)33(35)36)22-16(3)29-32(14-6-13-27)23(22)28-24(34)20-12-7-17(25)15-21(20)26/h7-12,15H,4-6,14H2,1-3H3,(H,28,34)(H,30,37)
InChIKeyROECIFXWYXQWQB-UHFFFAOYSA-N
XLogP5.84
TPSA146.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.40
LogP ≤ 55.84
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-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
CID 2310884
2,4-dichloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
CID 2320430
4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 3382218
4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
CID 4206293
4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 2310757
4-chloro-N-(3-methyl-1-(6-oxo-4-propyl-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 86261849
N-[1-(2,4-dichlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-4-fluorobenzamide
CID 5302831
2,4-dichloro-N-[N-(3-chlorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
CID 173727483
4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 3329026
2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 4570864

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide (CID 4642335) is 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The canonical SMILES for 2,4-dichloro-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)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The InChIKey is ROECIFXWYXQWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N7O4P/c1-4-31(5-2)38(37,30-18-8-10-19(11-9-18)33(35)36)22-16(3)29-32(14-6-13-27)23(22)28-24(34)20-12-7-17(25)15-21(20)26/h7-12,15H,4-6,14H2,1-3H3,(H,28,34)(H,30,37).
What are the key properties of 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide?
2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide has a molecular weight of 578.40 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 4642335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).