1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole

C17H22N2O — CID 82699233

IUPAC1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole
SMILESCCc1cc(CC)n(CC2OCCc3ccccc32)n1
InChIInChI=1S/C17H22N2O/c1-3-14-11-15(4-2)19(18-14)12-17-16-8-6-5-7-13(16)9-10-20-17/h5-8,11,17H,3-4,9-10,12H2,1-2H3
InChIKeyANNPMXGHTXKYMR-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.32
Rot. Bonds4

About 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole

1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole (PubChem CID 82699233) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole
PubChem CID82699233
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole
SMILESCCc1cc(CC)n(CC2OCCc3ccccc32)n1
InChIInChI=1S/C17H22N2O/c1-3-14-11-15(4-2)19(18-14)12-17-16-8-6-5-7-13(16)9-10-20-17/h5-8,11,17H,3-4,9-10,12H2,1-2H3
InChIKeyANNPMXGHTXKYMR-UHFFFAOYSA-N
XLogP3.32
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole (CID 82699233) is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole is CCc1cc(CC)n(CC2OCCc3ccccc32)n1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole?
The InChIKey is ANNPMXGHTXKYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-3-14-11-15(4-2)19(18-14)12-17-16-8-6-5-7-13(16)9-10-20-17/h5-8,11,17H,3-4,9-10,12H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole?
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole has a molecular weight of 270.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3,5-diethylpyrazole is sourced from PubChem (CID 82699233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).