1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione

C20H21N3O2 — CID 90371204

IUPAC1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESCN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C20H21N3O2/c1-23(2)13-15-5-3-4-6-17(15)20(25)10-9-19(24)14-7-8-18-16(11-14)12-21-22-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22)
InChIKeyYPEHBIBIDLMREZ-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione

1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione (PubChem CID 90371204) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
PubChem CID90371204
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione
SMILESCN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C20H21N3O2/c1-23(2)13-15-5-3-4-6-17(15)20(25)10-9-19(24)14-7-8-18-16(11-14)12-21-22-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22)
InChIKeyYPEHBIBIDLMREZ-UHFFFAOYSA-N
XLogP3.47
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
The IUPAC name of 1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione (CID 90371204) is 1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione is CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2[nH]ncc2c1.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
The InChIKey is YPEHBIBIDLMREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-23(2)13-15-5-3-4-6-17(15)20(25)10-9-19(24)14-7-8-18-16(11-14)12-21-22-18/h3-8,11-12H,9-10,13H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione?
1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione has a molecular weight of 335.41 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]phenyl]-4-(1H-indazol-5-yl)butane-1,4-dione is sourced from PubChem (CID 90371204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).