5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one

C27H26N4O2 — CID 141326499

IUPAC5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one
SMILESCN(C)CCOc1ccc(-n2cc(-c3ccncc3)c(-c3ccc4c(c3)CCC4=O)n2)cc1
InChIInChI=1S/C27H26N4O2/c1-30(2)15-16-33-23-7-5-22(6-8-23)31-18-25(19-11-13-28-14-12-19)27(29-31)21-3-9-24-20(17-21)4-10-26(24)32/h3,5-9,11-14,17-18H,4,10,15-16H2,1-2H3
InChIKeyZREWDRNQPHFGID-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.67
Rot. Bonds7

About 5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one

5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one (PubChem CID 141326499) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one
PubChem CID141326499
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one
SMILESCN(C)CCOc1ccc(-n2cc(-c3ccncc3)c(-c3ccc4c(c3)CCC4=O)n2)cc1
InChIInChI=1S/C27H26N4O2/c1-30(2)15-16-33-23-7-5-22(6-8-23)31-18-25(19-11-13-28-14-12-19)27(29-31)21-3-9-24-20(17-21)4-10-26(24)32/h3,5-9,11-14,17-18H,4,10,15-16H2,1-2H3
InChIKeyZREWDRNQPHFGID-UHFFFAOYSA-N
XLogP4.67
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one (CID 141326499) is 5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one is CN(C)CCOc1ccc(-n2cc(-c3ccncc3)c(-c3ccc4c(c3)CCC4=O)n2)cc1.
What is the InChIKey of 5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one?
The InChIKey is ZREWDRNQPHFGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-30(2)15-16-33-23-7-5-22(6-8-23)31-18-25(19-11-13-28-14-12-19)27(29-31)21-3-9-24-20(17-21)4-10-26(24)32/h3,5-9,11-14,17-18H,4,10,15-16H2,1-2H3.
What are the key properties of 5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one?
5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one has a molecular weight of 438.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrazol-3-yl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 141326499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).