2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide

C20H16N4O3 — CID 32604284

IUPAC2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCn1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cn1
InChIInChI=1S/C20H16N4O3/c1-23-12-15(10-21-23)22-18(25)14-7-8-16-17(9-14)20(27)24(19(16)26)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,22,25)
InChIKeyPFVRTUWLCNQPOI-UHFFFAOYSA-N
MW360.37 g/mol
LogP2.47
Rot. Bonds4

About 2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide

2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 32604284) has the molecular formula C20H16N4O3 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID32604284
Molecular FormulaC20H16N4O3
Molecular Weight360.37 g/mol
Exact Mass360.12
IUPAC Name2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
SMILESCn1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cn1
InChIInChI=1S/C20H16N4O3/c1-23-12-15(10-21-23)22-18(25)14-7-8-16-17(9-14)20(27)24(19(16)26)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,22,25)
InChIKeyPFVRTUWLCNQPOI-UHFFFAOYSA-N
XLogP2.47
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-butyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32603541
N-(1-methylpyrazol-4-yl)-1,3-dioxo-2-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 52898449
1,3-dioxo-N-phenyl-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2993985
2-benzyl-N-(3-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9403087
N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-hydroxybenzamide
CID 135358086
2-benzyl-N-methylsulfonyl-1,3-dioxoisoindole-5-carboxamide
CID 146154199
2-benzyl-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 34443751
2-benzyl-N-(3-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 35031539
2-[(2-benzyl-1,3-dioxoisoindole-5-carbonyl)amino]-5-chlorobenzoic acid
CID 155532441
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-benzyl-1,3-dioxo-N-(2,4,6-trimethyl-3-pyridinyl)isoindole-5-carboxamide
CID 78859866
2-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 36780097

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide (CID 32604284) is 2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide is Cn1cc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cn1.
What is the InChIKey of 2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is PFVRTUWLCNQPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O3/c1-23-12-15(10-21-23)22-18(25)14-7-8-16-17(9-14)20(27)24(19(16)26)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,22,25).
What are the key properties of 2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide?
2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 360.37 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 32604284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).