5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one

C14H11ClN2O2 — CID 103119454

IUPAC5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one
SMILESCn1ccc(C(=O)C2Cc3cc(Cl)ccc3C2=O)n1
InChIInChI=1S/C14H11ClN2O2/c1-17-5-4-12(16-17)14(19)11-7-8-6-9(15)2-3-10(8)13(11)18/h2-6,11H,7H2,1H3
InChIKeyDPEQVAUUXUONDE-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.31
Rot. Bonds2

About 5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one

5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one (PubChem CID 103119454) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one
PubChem CID103119454
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one
SMILESCn1ccc(C(=O)C2Cc3cc(Cl)ccc3C2=O)n1
InChIInChI=1S/C14H11ClN2O2/c1-17-5-4-12(16-17)14(19)11-7-8-6-9(15)2-3-10(8)13(11)18/h2-6,11H,7H2,1H3
InChIKeyDPEQVAUUXUONDE-UHFFFAOYSA-N
XLogP2.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one?
The IUPAC name of 5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one (CID 103119454) is 5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one is Cn1ccc(C(=O)C2Cc3cc(Cl)ccc3C2=O)n1.
What is the InChIKey of 5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one?
The InChIKey is DPEQVAUUXUONDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2/c1-17-5-4-12(16-17)14(19)11-7-8-6-9(15)2-3-10(8)13(11)18/h2-6,11H,7H2,1H3.
What are the key properties of 5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one?
5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one has a molecular weight of 274.71 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 103119454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).