2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one

C21H18N2O3 — CID 123935084

IUPAC2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
SMILESCOc1cc(OC)cc(-c2cc(C=C3Cc4ccccc4C3=O)[nH]n2)c1
InChIInChI=1S/C21H18N2O3/c1-25-17-9-14(10-18(12-17)26-2)20-11-16(22-23-20)8-15-7-13-5-3-4-6-19(13)21(15)24/h3-6,8-12H,7H2,1-2H3,(H,22,23)
InChIKeyNMWZREXDOIKWPP-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.92
Rot. Bonds4

About 2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one

2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one (PubChem CID 123935084) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
PubChem CID123935084
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one
SMILESCOc1cc(OC)cc(-c2cc(C=C3Cc4ccccc4C3=O)[nH]n2)c1
InChIInChI=1S/C21H18N2O3/c1-25-17-9-14(10-18(12-17)26-2)20-11-16(22-23-20)8-15-7-13-5-3-4-6-19(13)21(15)24/h3-6,8-12H,7H2,1-2H3,(H,22,23)
InChIKeyNMWZREXDOIKWPP-UHFFFAOYSA-N
XLogP3.92
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.92
H-Bond Donors ≤ 51
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 2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?
The IUPAC name of 2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one (CID 123935084) is 2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one.
What is the SMILES notation for 2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?
The canonical SMILES for 2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one is COc1cc(OC)cc(-c2cc(C=C3Cc4ccccc4C3=O)[nH]n2)c1.
What is the InChIKey of 2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?
The InChIKey is NMWZREXDOIKWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-25-17-9-14(10-18(12-17)26-2)20-11-16(22-23-20)8-15-7-13-5-3-4-6-19(13)21(15)24/h3-6,8-12H,7H2,1-2H3,(H,22,23).
What are the key properties of 2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one?
2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one has a molecular weight of 346.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dimethoxyphenyl)-1H-pyrazol-5-yl]methylidene]-3H-inden-1-one is sourced from PubChem (CID 123935084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).