(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one

C22H20N2O3 — CID 122414171

IUPAC(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one
SMILESCOc1cc(CO)cc(-c2cc(/C=C3\Cc4cc(C)ccc4C3=O)[nH]n2)c1
InChIInChI=1S/C22H20N2O3/c1-13-3-4-20-15(5-13)8-17(22(20)26)9-18-11-21(24-23-18)16-6-14(12-25)7-19(10-16)27-2/h3-7,9-11,25H,8,12H2,1-2H3,(H,23,24)/b17-9+
InChIKeyXSBMRWMXBBGCID-RQZCQDPDSA-N
MW360.41 g/mol
LogP3.71
Rot. Bonds4

About (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one

(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one (PubChem CID 122414171) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one
PubChem CID122414171
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one
SMILESCOc1cc(CO)cc(-c2cc(/C=C3\Cc4cc(C)ccc4C3=O)[nH]n2)c1
InChIInChI=1S/C22H20N2O3/c1-13-3-4-20-15(5-13)8-17(22(20)26)9-18-11-21(24-23-18)16-6-14(12-25)7-19(10-16)27-2/h3-7,9-11,25H,8,12H2,1-2H3,(H,23,24)/b17-9+
InChIKeyXSBMRWMXBBGCID-RQZCQDPDSA-N
XLogP3.71
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?
The IUPAC name of (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one (CID 122414171) is (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one is COc1cc(CO)cc(-c2cc(/C=C3\Cc4cc(C)ccc4C3=O)[nH]n2)c1.
What is the InChIKey of (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?
The InChIKey is XSBMRWMXBBGCID-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-13-3-4-20-15(5-13)8-17(22(20)26)9-18-11-21(24-23-18)16-6-14(12-25)7-19(10-16)27-2/h3-7,9-11,25H,8,12H2,1-2H3,(H,23,24)/b17-9+.
What are the key properties of (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?
(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one has a molecular weight of 360.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one is sourced from PubChem (CID 122414171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).