(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one

C21H16F2N2O2 — CID 122414189

IUPAC(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
SMILESCOc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(F)c(F)c3)n[nH]1)C2
InChIInChI=1S/C21H16F2N2O2/c1-11-5-16-13(9-20(11)27-2)6-14(21(16)26)7-15-10-19(25-24-15)12-3-4-17(22)18(23)8-12/h3-5,7-10H,6H2,1-2H3,(H,24,25)/b14-7+
InChIKeyMWJVQSGIDFSCRY-VGOFMYFVSA-N
MW366.37 g/mol
LogP4.49
Rot. Bonds3

About (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one

(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one (PubChem CID 122414189) has the molecular formula C21H16F2N2O2 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
PubChem CID122414189
Molecular FormulaC21H16F2N2O2
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
SMILESCOc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(F)c(F)c3)n[nH]1)C2
InChIInChI=1S/C21H16F2N2O2/c1-11-5-16-13(9-20(11)27-2)6-14(21(16)26)7-15-10-19(25-24-15)12-3-4-17(22)18(23)8-12/h3-5,7-10H,6H2,1-2H3,(H,24,25)/b14-7+
InChIKeyMWJVQSGIDFSCRY-VGOFMYFVSA-N
XLogP4.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 54.49
H-Bond Donors ≤ 51
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-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?
The IUPAC name of (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one (CID 122414189) is (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one is COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(F)c(F)c3)n[nH]1)C2.
What is the InChIKey of (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?
The InChIKey is MWJVQSGIDFSCRY-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H16F2N2O2/c1-11-5-16-13(9-20(11)27-2)6-14(21(16)26)7-15-10-19(25-24-15)12-3-4-17(22)18(23)8-12/h3-5,7-10H,6H2,1-2H3,(H,24,25)/b14-7+.
What are the key properties of (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?
(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one has a molecular weight of 366.37 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one is sourced from PubChem (CID 122414189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).