N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C26H19N5O5 — CID 16797171

IUPACN-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1ccc(-c2cc(NC(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H19N5O5/c1-16-7-9-17(10-8-16)22-14-23(30(28-22)18-5-3-2-4-6-18)27-24(32)15-29-25(33)20-12-11-19(31(35)36)13-21(20)26(29)34/h2-14H,15H2,1H3,(H,27,32)
InChIKeyPZONFQVLSSHFRI-UHFFFAOYSA-N
MW481.47 g/mol
LogP3.99
Rot. Bonds6

About N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 16797171) has the molecular formula C26H19N5O5 and a molecular weight of 481.47 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID16797171
Molecular FormulaC26H19N5O5
Molecular Weight481.47 g/mol
Exact Mass481.14
IUPAC NameN-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCc1ccc(-c2cc(NC(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C26H19N5O5/c1-16-7-9-17(10-8-16)22-14-23(30(28-22)18-5-3-2-4-6-18)27-24(32)15-29-25(33)20-12-11-19(31(35)36)13-21(20)26(29)34/h2-14H,15H2,1H3,(H,27,32)
InChIKeyPZONFQVLSSHFRI-UHFFFAOYSA-N
XLogP3.99
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 46583198
N,N-diethyl-5-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-1-phenylpyrazole-4-carboxamide
CID 108746046
2-(1,3-dioxoisoindol-2-yl)-N-[3-(furan-3-yl)-1-phenylpyrazol-5-yl]acetamide
CID 60607497
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103
3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55507513
N-(2-methoxy-5-methylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2581330
N-(1,3-dioxo-2-phenylisoindol-4-yl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2937315
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
N-(2-cyanophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2706886
2-chloro-N-(2-methoxyethyl)-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 42741118
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 42732971

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 16797171) is N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is Cc1ccc(-c2cc(NC(=O)CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)n(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is PZONFQVLSSHFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O5/c1-16-7-9-17(10-8-16)22-14-23(30(28-22)18-5-3-2-4-6-18)27-24(32)15-29-25(33)20-12-11-19(31(35)36)13-21(20)26(29)34/h2-14H,15H2,1H3,(H,27,32).
What are the key properties of N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 481.47 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 16797171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).