4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one

C16H18N2O — CID 172877599

IUPAC4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one
SMILESCC(C)Cn1cc(-c2cccc3c2CCC3=O)cn1
InChIInChI=1S/C16H18N2O/c1-11(2)9-18-10-12(8-17-18)13-4-3-5-15-14(13)6-7-16(15)19/h3-5,8,10-11H,6-7,9H2,1-2H3
InChIKeyMOGRIGJONJIEGC-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.34
Rot. Bonds3

About 4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one

4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one (PubChem CID 172877599) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is 4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one
PubChem CID172877599
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one
SMILESCC(C)Cn1cc(-c2cccc3c2CCC3=O)cn1
InChIInChI=1S/C16H18N2O/c1-11(2)9-18-10-12(8-17-18)13-4-3-5-15-14(13)6-7-16(15)19/h3-5,8,10-11H,6-7,9H2,1-2H3
InChIKeyMOGRIGJONJIEGC-UHFFFAOYSA-N
XLogP3.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one?
The IUPAC name of 4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one (CID 172877599) is 4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one is CC(C)Cn1cc(-c2cccc3c2CCC3=O)cn1.
What is the InChIKey of 4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one?
The InChIKey is MOGRIGJONJIEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-11(2)9-18-10-12(8-17-18)13-4-3-5-15-14(13)6-7-16(15)19/h3-5,8,10-11H,6-7,9H2,1-2H3.
What are the key properties of 4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one?
4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 172877599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).