5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one

C15H13ClN2O2 — CID 102801783

IUPAC5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one
SMILESCc1nn(C)cc1C(=O)C1Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C15H13ClN2O2/c1-8-13(7-18(2)17-8)15(20)12-6-9-5-10(16)3-4-11(9)14(12)19/h3-5,7,12H,6H2,1-2H3
InChIKeyCFTSPGQJANXNFM-UHFFFAOYSA-N
MW288.73 g/mol
LogP2.62
Rot. Bonds2

About 5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one

5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one (PubChem CID 102801783) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one
PubChem CID102801783
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one
SMILESCc1nn(C)cc1C(=O)C1Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C15H13ClN2O2/c1-8-13(7-18(2)17-8)15(20)12-6-9-5-10(16)3-4-11(9)14(12)19/h3-5,7,12H,6H2,1-2H3
InChIKeyCFTSPGQJANXNFM-UHFFFAOYSA-N
XLogP2.62
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 52.62
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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Related Compounds

5-chloro-2-(1-methylpyrazole-3-carbonyl)-2,3-dihydroinden-1-one
CID 103119454
2-(1,3-dimethylpyrazole-4-carbonyl)cyclopentan-1-one
CID 102801749
N-(2,4-dichlorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285316
2-(6-chloro-3-oxo-1,2-dihydroinden-2-yl)acetic acid
CID 18424529
2-(1,3-dimethylpyrazole-4-carbonyl)-4-ethylcyclohexan-1-one
CID 102801754
(2R)-2-bromo-5-chloro-2,3-dihydroinden-1-one
CID 177207093
(1,3-dimethylpyrazol-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 102802735
2-(3,4-dichlorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 102802703
1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 97254248
2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
CID 19588271
CID 110211869
CID 110211869

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one?
The IUPAC name of 5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one (CID 102801783) is 5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one is Cc1nn(C)cc1C(=O)C1Cc2cc(Cl)ccc2C1=O.
What is the InChIKey of 5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one?
The InChIKey is CFTSPGQJANXNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-8-13(7-18(2)17-8)15(20)12-6-9-5-10(16)3-4-11(9)14(12)19/h3-5,7,12H,6H2,1-2H3.
What are the key properties of 5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one?
5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one has a molecular weight of 288.73 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1,3-dimethylpyrazole-4-carbonyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 102801783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).