4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide

C26H31BrN7O4P — CID 3657418

IUPAC4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N(C(C)C)C(C)C
InChIInChI=1S/C26H31BrN7O4P/c1-17(2)33(18(3)4)39(38,31-22-11-13-23(14-12-22)34(36)37)24-19(5)30-32(16-6-15-28)25(24)29-26(35)20-7-9-21(27)10-8-20/h7-14,17-18H,6,16H2,1-5H3,(H,29,35)(H,31,38)
InChIKeyZYLLIPAJUDJFDV-UHFFFAOYSA-N
MW616.46 g/mol
LogP6.08
Rot. Bonds11

About 4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide

4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide (PubChem CID 3657418) has the molecular formula C26H31BrN7O4P and a molecular weight of 616.46 g/mol. Its IUPAC name is 4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
PubChem CID3657418
Molecular FormulaC26H31BrN7O4P
Molecular Weight616.46 g/mol
Exact Mass615.14
IUPAC Name4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N(C(C)C)C(C)C
InChIInChI=1S/C26H31BrN7O4P/c1-17(2)33(18(3)4)39(38,31-22-11-13-23(14-12-22)34(36)37)24-19(5)30-32(16-6-15-28)25(24)29-26(35)20-7-9-21(27)10-8-20/h7-14,17-18H,6,16H2,1-5H3,(H,29,35)(H,31,38)
InChIKeyZYLLIPAJUDJFDV-UHFFFAOYSA-N
XLogP6.08
TPSA146.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.46
LogP ≤ 56.08
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
N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
CID 2319682
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
4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 5166307
N-(2-benzyl-5-methylpyrazol-3-yl)-4-bromo-2-fluorobenzamide
CID 25482982
2-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55502668
4-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55503546
2-bromo-4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507306
5-bromo-2-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55507756
4-bromo-N-[5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-3-nitrobenzamide
CID 55520515
3-bromo-5-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55758352

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide (CID 3657418) is 4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide is Cc1nn(CCC#N)c(NC(=O)c2ccc(Br)cc2)c1P(=O)(Nc1ccc([N+](=O)[O-])cc1)N(C(C)C)C(C)C.
What is the InChIKey of 4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The InChIKey is ZYLLIPAJUDJFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrN7O4P/c1-17(2)33(18(3)4)39(38,31-22-11-13-23(14-12-22)34(36)37)24-19(5)30-32(16-6-15-28)25(24)29-26(35)20-7-9-21(27)10-8-20/h7-14,17-18H,6,16H2,1-5H3,(H,29,35)(H,31,38).
What are the key properties of 4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide?
4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide has a molecular weight of 616.46 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2-cyanoethyl)-4-[[di(propan-2-yl)amino]-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 3657418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).