4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

C21H17ClN2O2 — CID 45029104

IUPAC4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/C=C2\Cc3ccc(Cl)cc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17ClN2O2/c1-13-18(21(26)24(23(13)2)17-6-4-3-5-7-17)11-15-10-14-8-9-16(22)12-19(14)20(15)25/h3-9,11-12H,10H2,1-2H3/b15-11+
InChIKeyLSGNQNTYWSPIEJ-RVDMUPIBSA-N
MW364.83 g/mol
LogP3.96
Rot. Bonds2

About 4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 45029104) has the molecular formula C21H17ClN2O2 and a molecular weight of 364.83 g/mol. Its IUPAC name is 4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID45029104
Molecular FormulaC21H17ClN2O2
Molecular Weight364.83 g/mol
Exact Mass364.10
IUPAC Name4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/C=C2\Cc3ccc(Cl)cc3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17ClN2O2/c1-13-18(21(26)24(23(13)2)17-6-4-3-5-7-17)11-15-10-14-8-9-16(22)12-19(14)20(15)25/h3-9,11-12H,10H2,1-2H3/b15-11+
InChIKeyLSGNQNTYWSPIEJ-RVDMUPIBSA-N
XLogP3.96
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-[(2,4-dichlorophenyl)methylidene]-3H-inden-1-one
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N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoro-3-methylbenzenesulfonamide
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2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3H-inden-1-one
CID 4185963
4-[(3-ethyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 74523694
5-[(6-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 71870856
1,5-dimethyl-4-[(E)-(3-methyl-1-naphthalen-2-yl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenylpyrazol-3-one
CID 46705021
4-(4-chlorobenzoyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 12933291
4-[(3-chlorophenyl)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2841663
2-chloro-7-methyl-10H-anthracen-9-one
CID 11806832

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 45029104) is 4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/C=C2\Cc3ccc(Cl)cc3C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is LSGNQNTYWSPIEJ-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H17ClN2O2/c1-13-18(21(26)24(23(13)2)17-6-4-3-5-7-17)11-15-10-14-8-9-16(22)12-19(14)20(15)25/h3-9,11-12H,10H2,1-2H3/b15-11+.
What are the key properties of 4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 364.83 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5-chloro-3-oxo-1H-inden-2-ylidene)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 45029104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).