2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one

C15H16N2O — CID 141241701

IUPAC2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc3c(c2)C=CC3(C)C)C(=O)C1
InChIInChI=1S/C15H16N2O/c1-10-8-14(18)17(16-10)12-4-5-13-11(9-12)6-7-15(13,2)3/h4-7,9H,8H2,1-3H3
InChIKeyANPQDYHYWUOGRG-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.10
Rot. Bonds1

About 2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one

2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one (PubChem CID 141241701) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one
PubChem CID141241701
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc3c(c2)C=CC3(C)C)C(=O)C1
InChIInChI=1S/C15H16N2O/c1-10-8-14(18)17(16-10)12-4-5-13-11(9-12)6-7-15(13,2)3/h4-7,9H,8H2,1-3H3
InChIKeyANPQDYHYWUOGRG-UHFFFAOYSA-N
XLogP3.10
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one (CID 141241701) is 2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc3c(c2)C=CC3(C)C)C(=O)C1.
What is the InChIKey of 2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is ANPQDYHYWUOGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-10-8-14(18)17(16-10)12-4-5-13-11(9-12)6-7-15(13,2)3/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one?
2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 240.31 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethylinden-5-yl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 141241701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).