(2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one

C18H19ClN2O — CID 8857131

IUPAC(2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C1\Cc2ccccc2C1=O
InChIInChI=1S/C18H19ClN2O/c1-11(2)10-21-18(19)16(12(3)20-21)9-14-8-13-6-4-5-7-15(13)17(14)22/h4-7,9,11H,8,10H2,1-3H3/b14-9+
InChIKeyWITRABOEGVDSQB-NTEUORMPSA-N
MW314.82 g/mol
LogP4.32
Rot. Bonds3

About (2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one

(2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one (PubChem CID 8857131) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is (2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one
PubChem CID8857131
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name(2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one
SMILESCc1nn(CC(C)C)c(Cl)c1/C=C1\Cc2ccccc2C1=O
InChIInChI=1S/C18H19ClN2O/c1-11(2)10-21-18(19)16(12(3)20-21)9-14-8-13-6-4-5-7-15(13)17(14)22/h4-7,9,11H,8,10H2,1-3H3/b14-9+
InChIKeyWITRABOEGVDSQB-NTEUORMPSA-N
XLogP4.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one (CID 8857131) is (2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one is Cc1nn(CC(C)C)c(Cl)c1/C=C1\Cc2ccccc2C1=O.
What is the InChIKey of (2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one?
The InChIKey is WITRABOEGVDSQB-NTEUORMPSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-11(2)10-21-18(19)16(12(3)20-21)9-14-8-13-6-4-5-7-15(13)17(14)22/h4-7,9,11H,8,10H2,1-3H3/b14-9+.
What are the key properties of (2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one?
(2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one has a molecular weight of 314.82 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 8857131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).