5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone

C30H34N6O3 — CID 159735656

IUPAC5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone
SMILESCC(=NN)c1nn(C)c(-c2ccc3c(c2)CCC3)c1O.CC(=O)c1nn(C)c(-c2ccc3c(c2)CCC3)c1O
InChIInChI=1S/C15H18N4O.C15H16N2O2/c1-9(17-16)13-15(20)14(19(2)18-13)12-7-6-10-4-3-5-11(10)8-12;1-9(18)13-15(19)14(17(2)16-13)12-7-6-10-4-3-5-11(10)8-12/h6-8,20H,3-5,16H2,1-2H3;6-8,19H,3-5H2,1-2H3
InChIKeyNBUOEJKZBLGZHJ-UHFFFAOYSA-N
MW526.64 g/mol
LogP4.45
Rot. Bonds4

About 5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone

5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone (PubChem CID 159735656) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone
PubChem CID159735656
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone
SMILESCC(=NN)c1nn(C)c(-c2ccc3c(c2)CCC3)c1O.CC(=O)c1nn(C)c(-c2ccc3c(c2)CCC3)c1O
InChIInChI=1S/C15H18N4O.C15H16N2O2/c1-9(17-16)13-15(20)14(19(2)18-13)12-7-6-10-4-3-5-11(10)8-12;1-9(18)13-15(19)14(17(2)16-13)12-7-6-10-4-3-5-11(10)8-12/h6-8,20H,3-5,16H2,1-2H3;6-8,19H,3-5H2,1-2H3
InChIKeyNBUOEJKZBLGZHJ-UHFFFAOYSA-N
XLogP4.45
TPSA131.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
CID 173464946
5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide
CID 88863979
4-[2-[1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]acetyl]-2-nitrobenzoic acid
CID 158037954
methyl 4-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]-2-nitrobenzoate
CID 88863981
4-bromo-1-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrazole-3-carboxylic acid
CID 116858236
2-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazol-3-yl]acetic acid
CID 84610283
5-(2,3-dihydro-1H-inden-5-yl)-3-methylimidazole-4-carboxylic acid
CID 83672848
2-(2,3-dihydro-1-benzofuran-5-yl)-4-ethanehydrazonoylthiophen-3-ol;1-[5-(2,3-dihydro-1-benzofuran-5-yl)-4-hydroxythiophen-3-yl]ethanone;2-(2,3-dihydro-1H-inden-5-yl)-4-ethanehydrazonoylthiophen-3-ol
CID 172982867
1-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-yl]ethanone
CID 116901436
4-amino-2-methyl-6-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridazin-3-one
CID 82467444
4-[[(E)-1-[5-(3-bromo-4-fluorophenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamoyl]benzoic acid
CID 59693135
5-(2,3-dihydro-1H-inden-5-yl)-1-methylpyrazole
CID 116869108

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone?
The IUPAC name of 5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone (CID 159735656) is 5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone.
What is the SMILES notation for 5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone?
The canonical SMILES for 5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone is CC(=NN)c1nn(C)c(-c2ccc3c(c2)CCC3)c1O.CC(=O)c1nn(C)c(-c2ccc3c(c2)CCC3)c1O.
What is the InChIKey of 5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone?
The InChIKey is NBUOEJKZBLGZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.C15H16N2O2/c1-9(17-16)13-15(20)14(19(2)18-13)12-7-6-10-4-3-5-11(10)8-12;1-9(18)13-15(19)14(17(2)16-13)12-7-6-10-4-3-5-11(10)8-12/h6-8,20H,3-5,16H2,1-2H3;6-8,19H,3-5H2,1-2H3.
What are the key properties of 5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone?
5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone has a molecular weight of 526.64 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-inden-5-yl)-3-ethanehydrazonoyl-1-methylpyrazol-4-ol;1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone is sourced from PubChem (CID 159735656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).