2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one

C14H14N2O — CID 62126753

IUPAC2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one
SMILESCn1cc(CC2Cc3ccccc3C2=O)cn1
InChIInChI=1S/C14H14N2O/c1-16-9-10(8-15-16)6-12-7-11-4-2-3-5-13(11)14(12)17/h2-5,8-9,12H,6-7H2,1H3
InChIKeyDRXWCQWCYOWLNJ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.02
Rot. Bonds2

About 2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one

2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one (PubChem CID 62126753) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one
PubChem CID62126753
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one
SMILESCn1cc(CC2Cc3ccccc3C2=O)cn1
InChIInChI=1S/C14H14N2O/c1-16-9-10(8-15-16)6-12-7-11-4-2-3-5-13(11)14(12)17/h2-5,8-9,12H,6-7H2,1H3
InChIKeyDRXWCQWCYOWLNJ-UHFFFAOYSA-N
XLogP2.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one (CID 62126753) is 2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one is Cn1cc(CC2Cc3ccccc3C2=O)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one?
The InChIKey is DRXWCQWCYOWLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-16-9-10(8-15-16)6-12-7-11-4-2-3-5-13(11)14(12)17/h2-5,8-9,12H,6-7H2,1H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one?
2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one has a molecular weight of 226.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 62126753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).