4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide

C21H17N5O5 — CID 55507983

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H17N5O5/c1-13-12-18(25(23-13)16-6-8-17(9-7-16)26(30)31)22-21(29)14-2-4-15(5-3-14)24-19(27)10-11-20(24)28/h2-9,12H,10-11H2,1H3,(H,22,29)
InChIKeyBGLCXZMAKLPAQM-UHFFFAOYSA-N
MW419.40 g/mol
LogP2.99
Rot. Bonds5

About 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (PubChem CID 55507983) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
PubChem CID55507983
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H17N5O5/c1-13-12-18(25(23-13)16-6-8-17(9-7-16)26(30)31)22-21(29)14-2-4-15(5-3-14)24-19(27)10-11-20(24)28/h2-9,12H,10-11H2,1H3,(H,22,29)
InChIKeyBGLCXZMAKLPAQM-UHFFFAOYSA-N
XLogP2.99
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.99
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

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 55508208
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567376
6-(3,5-dimethylpyrazol-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]pyridine-3-carboxamide
CID 55668204
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 55508140
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(phenoxymethyl)benzamide
CID 55508215
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55520417
4-bromo-2-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 112845068
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-nitrobenzamide
CID 42730471
4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 55519474
N-[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]-4-nitrobenzamide
CID 86261834

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (CID 55507983) is 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The InChIKey is BGLCXZMAKLPAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5/c1-13-12-18(25(23-13)16-6-8-17(9-7-16)26(30)31)22-21(29)14-2-4-15(5-3-14)24-19(27)10-11-20(24)28/h2-9,12H,10-11H2,1H3,(H,22,29).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide has a molecular weight of 419.40 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 55507983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).