N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

C21H19ClN4O3 — CID 55377351

IUPACN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESCc1cc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H19ClN4O3/c1-11-7-16(26(24-11)15-4-2-3-14(22)9-15)23-17(27)10-25-20(28)18-12-5-6-13(8-12)19(18)21(25)29/h2-7,9,12-13,18-19H,8,10H2,1H3,(H,23,27)
InChIKeyKEMBKFLOHHKNJY-UHFFFAOYSA-N
MW410.86 g/mol
LogP2.58
Rot. Bonds4

About N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide

N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (PubChem CID 55377351) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
PubChem CID55377351
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC NameN-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
SMILESCc1cc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C21H19ClN4O3/c1-11-7-16(26(24-11)15-4-2-3-14(22)9-15)23-17(27)10-25-20(28)18-12-5-6-13(8-12)19(18)21(25)29/h2-7,9,12-13,18-19H,8,10H2,1H3,(H,23,27)
InChIKeyKEMBKFLOHHKNJY-UHFFFAOYSA-N
XLogP2.58
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The IUPAC name of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide (CID 55377351) is N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is Cc1cc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
The InChIKey is KEMBKFLOHHKNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-11-7-16(26(24-11)15-4-2-3-14(22)9-15)23-17(27)10-25-20(28)18-12-5-6-13(8-12)19(18)21(25)29/h2-7,9,12-13,18-19H,8,10H2,1H3,(H,23,27).
What are the key properties of N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide?
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide has a molecular weight of 410.86 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide is sourced from PubChem (CID 55377351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).