2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione

C22H18N2O2 — CID 8855141

IUPAC2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
SMILESCc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H18N2O2/c1-14-19(15(2)24(23-14)13-16-8-4-3-5-9-16)12-20-21(25)17-10-6-7-11-18(17)22(20)26/h3-12H,13H2,1-2H3
InChIKeyFWYMLSMIYXDBKB-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.01
Rot. Bonds3

About 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione (PubChem CID 8855141) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
PubChem CID8855141
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione
SMILESCc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H18N2O2/c1-14-19(15(2)24(23-14)13-16-8-4-3-5-9-16)12-20-21(25)17-10-6-7-11-18(17)22(20)26/h3-12H,13H2,1-2H3
InChIKeyFWYMLSMIYXDBKB-UHFFFAOYSA-N
XLogP4.01
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 8851506
4-[(4E)-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 6489123
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-methylpropan-1-ol
CID 134612814
(2E,5Z)-5-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 98687823
(E)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 8853634
2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]quinoline
CID 22109887
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-1,3-dimethylpyrazole-4-sulfonamide
CID 22202446
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
2-[(E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)ethenyl]-1-methylpyridin-1-ium
CID 6489998
3-[(2Z)-2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135847806
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-chlorobenzenesulfonamide
CID 22202405

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione (CID 8855141) is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione is Cc1nn(Cc2ccccc2)c(C)c1C=C1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione?
The InChIKey is FWYMLSMIYXDBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-14-19(15(2)24(23-14)13-16-8-4-3-5-9-16)12-20-21(25)17-10-6-7-11-18(17)22(20)26/h3-12H,13H2,1-2H3.
What are the key properties of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione?
2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione has a molecular weight of 342.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 8855141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).