2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide

C25H26Cl3N6O3P — CID 2320431

IUPAC2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
SMILESCc1ccc(NP(=O)(c2c(C)nn(CCC#N)c2NC(=O)c2ccc(Cl)cc2Cl)N2CCOCC2)cc1Cl
InChIInChI=1S/C25H26Cl3N6O3P/c1-16-4-6-19(15-21(16)27)32-38(36,33-10-12-37-13-11-33)23-17(2)31-34(9-3-8-29)24(23)30-25(35)20-7-5-18(26)14-22(20)28/h4-7,14-15H,3,9-13H2,1-2H3,(H,30,35)(H,32,36)
InChIKeyISXFKDHZRYKHLM-UHFFFAOYSA-N
MW595.86 g/mol
LogP5.89
Rot. Bonds8

About 2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide

2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide (PubChem CID 2320431) has the molecular formula C25H26Cl3N6O3P and a molecular weight of 595.86 g/mol. Its IUPAC name is 2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
PubChem CID2320431
Molecular FormulaC25H26Cl3N6O3P
Molecular Weight595.86 g/mol
Exact Mass594.09
IUPAC Name2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
SMILESCc1ccc(NP(=O)(c2c(C)nn(CCC#N)c2NC(=O)c2ccc(Cl)cc2Cl)N2CCOCC2)cc1Cl
InChIInChI=1S/C25H26Cl3N6O3P/c1-16-4-6-19(15-21(16)27)32-38(36,33-10-12-37-13-11-33)23-17(2)31-34(9-3-8-29)24(23)30-25(35)20-7-5-18(26)14-22(20)28/h4-7,14-15H,3,9-13H2,1-2H3,(H,30,35)(H,32,36)
InChIKeyISXFKDHZRYKHLM-UHFFFAOYSA-N
XLogP5.89
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.86
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
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
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-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 2310757
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-chlorobenzamide
CID 170346144
2,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46078921
N-[1-(2,4-dichlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-4-fluorobenzamide
CID 5302831
N-[4-[5-[(2-chlorobenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]-6-(trifluoromethyl)-2,3-dihydropyridine-5-carboxamide
CID 170596382
2,4-dichloro-N-[N-(3-chlorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
CID 173727483

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide (CID 2320431) is 2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide is Cc1ccc(NP(=O)(c2c(C)nn(CCC#N)c2NC(=O)c2ccc(Cl)cc2Cl)N2CCOCC2)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide?
The InChIKey is ISXFKDHZRYKHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl3N6O3P/c1-16-4-6-19(15-21(16)27)32-38(36,33-10-12-37-13-11-33)23-17(2)31-34(9-3-8-29)24(23)30-25(35)20-7-5-18(26)14-22(20)28/h4-7,14-15H,3,9-13H2,1-2H3,(H,30,35)(H,32,36).
What are the key properties of 2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide?
2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide has a molecular weight of 595.86 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[4-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 2320431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).