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

C24H24N2O5 — CID 122414188

IUPAC(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
SMILESCOc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3cc(CO)c(CO)c(OC)c3)n[nH]1)C2
InChIInChI=1S/C24H24N2O5/c1-13-4-19-14(8-22(13)30-2)5-16(24(19)29)7-18-10-21(26-25-18)15-6-17(11-27)20(12-28)23(9-15)31-3/h4,6-10,27-28H,5,11-12H2,1-3H3,(H,25,26)/b16-7+
InChIKeyQAARXHFJYLRGNS-FRKPEAEDSA-N
MW420.47 g/mol
LogP3.21
Rot. Bonds6

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

(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one (PubChem CID 122414188) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is (2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
PubChem CID122414188
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
SMILESCOc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3cc(CO)c(CO)c(OC)c3)n[nH]1)C2
InChIInChI=1S/C24H24N2O5/c1-13-4-19-14(8-22(13)30-2)5-16(24(19)29)7-18-10-21(26-25-18)15-6-17(11-27)20(12-28)23(9-15)31-3/h4,6-10,27-28H,5,11-12H2,1-3H3,(H,25,26)/b16-7+
InChIKeyQAARXHFJYLRGNS-FRKPEAEDSA-N
XLogP3.21
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5-methoxy-2-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
CID 117928120
(2E)-5,6-dimethoxy-2-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
CID 117928543
(2E)-2-[[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
CID 117935661
(2E)-2-[[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-3H-inden-1-one
CID 117935716
(E)-3-(6,7-dimethoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 155546381
(E)-3-(7-methoxy-2,4-dihydroindeno[1,2-c]pyrazol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 155547687
3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82049334
(2E)-2-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-3H-inden-1-one
CID 117928272
(E)-1-(3,4-dimethylphenyl)-3-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]prop-2-en-1-one
CID 117928983
(E)-3-[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 117935657
(2E)-2-[[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
CID 117935663
(2E)-2-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-3H-inden-1-one
CID 117935666

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?
The IUPAC name of (2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one (CID 122414188) is (2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one is COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3cc(CO)c(CO)c(OC)c3)n[nH]1)C2.
What is the InChIKey of (2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?
The InChIKey is QAARXHFJYLRGNS-FRKPEAEDSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-13-4-19-14(8-22(13)30-2)5-16(24(19)29)7-18-10-21(26-25-18)15-6-17(11-27)20(12-28)23(9-15)31-3/h4,6-10,27-28H,5,11-12H2,1-3H3,(H,25,26)/b16-7+.
What are the key properties of (2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?
(2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one has a molecular weight of 420.47 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one is sourced from PubChem (CID 122414188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).