N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

C23H26N6O4 — CID 110839499

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCc1c(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H26N6O4/c1-16-21(23(31)28(26(16)3)18-7-5-4-6-8-18)24-22(30)17-9-10-19(20(15-17)29(32)33)27-13-11-25(2)12-14-27/h4-10,15H,11-14H2,1-3H3,(H,24,30)
InChIKeyFJDJXNDXSCHXOD-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.40
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 110839499) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID110839499
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
SMILESCc1c(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H26N6O4/c1-16-21(23(31)28(26(16)3)18-7-5-4-6-8-18)24-22(30)17-9-10-19(20(15-17)29(32)33)27-13-11-25(2)12-14-27/h4-10,15H,11-14H2,1-3H3,(H,24,30)
InChIKeyFJDJXNDXSCHXOD-UHFFFAOYSA-N
XLogP2.40
TPSA105.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
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'}

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Related Compounds

[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4843053
1,5-dimethyl-4-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylideneamino]-2-phenylpyrazol-3-one
CID 5024252
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 5030164
methyl 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-5-nitrobenzoate
CID 2583203
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
ethyl 5-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738641
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
N-[2-(cyclopropylcarbamoyl)phenyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 26905770
4-acetyl-5-methyl-2-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]furan-3-carboxamide
CID 108740637
4-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 2197356
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
N-[[4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17110208

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide (CID 110839499) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is Cc1c(NC(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is FJDJXNDXSCHXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-16-21(23(31)28(26(16)3)18-7-5-4-6-8-18)24-22(30)17-9-10-19(20(15-17)29(32)33)27-13-11-25(2)12-14-27/h4-10,15H,11-14H2,1-3H3,(H,24,30).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 450.50 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 110839499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).