4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one

C21H21N3O2 — CID 135747434

IUPAC4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(-n2[nH]c(C)c(/C=N/C3Cc4ccccc4C3)c2=O)cc1
InChIInChI=1S/C21H21N3O2/c1-14-20(13-22-17-11-15-5-3-4-6-16(15)12-17)21(25)24(23-14)18-7-9-19(26-2)10-8-18/h3-10,13,17,23H,11-12H2,1-2H3/b22-13+
InChIKeyPPHWKPYOHNLPIC-LPYMAVHISA-N
MW347.42 g/mol
LogP3.07
Rot. Bonds4

About 4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one

4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135747434) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID135747434
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(-n2[nH]c(C)c(/C=N/C3Cc4ccccc4C3)c2=O)cc1
InChIInChI=1S/C21H21N3O2/c1-14-20(13-22-17-11-15-5-3-4-6-16(15)12-17)21(25)24(23-14)18-7-9-19(26-2)10-8-18/h3-10,13,17,23H,11-12H2,1-2H3/b22-13+
InChIKeyPPHWKPYOHNLPIC-LPYMAVHISA-N
XLogP3.07
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135747436
2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135635182
4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 804939
4-(cyclopropyliminomethyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 2928630
2-(4-methoxyphenyl)-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]quinazolin-4-one
CID 136624325
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135589281
1-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 136827998
5-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
CID 137263766
2-(4-bromophenyl)-4-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 1095600
4-[(dimethylhydrazinylidene)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 867753
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828
2-(3,4-dimethylphenyl)-4-[(E)-(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135467538

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one (CID 135747434) is 4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one is COc1ccc(-n2[nH]c(C)c(/C=N/C3Cc4ccccc4C3)c2=O)cc1.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is PPHWKPYOHNLPIC-LPYMAVHISA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-20(13-22-17-11-15-5-3-4-6-16(15)12-17)21(25)24(23-14)18-7-9-19(26-2)10-8-18/h3-10,13,17,23H,11-12H2,1-2H3/b22-13+.
What are the key properties of 4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one?
4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 347.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135747434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).