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

C21H17N5O5 — CID 55507513

IUPAC3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H17N5O5/c1-13-12-18(25(23-13)14-6-8-15(9-7-14)26(30)31)22-19(27)10-11-24-20(28)16-4-2-3-5-17(16)21(24)29/h2-9,12H,10-11H2,1H3,(H,22,27)
InChIKeyXHSCXQUXXDJQKS-UHFFFAOYSA-N
MW419.40 g/mol
LogP2.71
Rot. Bonds6

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

3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (PubChem CID 55507513) has the molecular formula C21H17N5O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
PubChem CID55507513
Molecular FormulaC21H17N5O5
Molecular Weight419.40 g/mol
Exact Mass419.12
IUPAC Name3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCc1cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C21H17N5O5/c1-13-12-18(25(23-13)14-6-8-15(9-7-14)26(30)31)22-19(27)10-11-24-20(28)16-4-2-3-5-17(16)21(24)29/h2-9,12H,10-11H2,1H3,(H,22,27)
InChIKeyXHSCXQUXXDJQKS-UHFFFAOYSA-N
XLogP2.71
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.71
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]-2-(2-methylphenyl)acetamide
CID 55519581
2-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 46583198
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate
CID 7375552
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 55520511
2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55508071
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
CID 55519999
3-(2,4-dimethylphenoxy)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55579810
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-[(2R)-oxolan-2-yl]propanamide
CID 95149464
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86998058
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55507980
N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 16797171
2-(2-methyl-N-methylsulfonylanilino)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55507914

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (CID 55507513) is 3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is Cc1cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The InChIKey is XHSCXQUXXDJQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5/c1-13-12-18(25(23-13)14-6-8-15(9-7-14)26(30)31)22-19(27)10-11-24-20(28)16-4-2-3-5-17(16)21(24)29/h2-9,12H,10-11H2,1H3,(H,22,27).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide has a molecular weight of 419.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 55507513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).