5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one

C22H27N5O — CID 168857106

IUPAC5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCN(C)c1cccc(CN(C)C2CCc3[nH]n(-c4ccccn4)c(=O)c3C2)c1
InChIInChI=1S/C22H27N5O/c1-25(2)17-8-6-7-16(13-17)15-26(3)18-10-11-20-19(14-18)22(28)27(24-20)21-9-4-5-12-23-21/h4-9,12-13,18,24H,10-11,14-15H2,1-3H3
InChIKeyLAQKHGFBGRYROF-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.62
Rot. Bonds5

About 5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one

5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 168857106) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one.

Molecular Properties

Compound Name5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID168857106
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCN(C)c1cccc(CN(C)C2CCc3[nH]n(-c4ccccn4)c(=O)c3C2)c1
InChIInChI=1S/C22H27N5O/c1-25(2)17-8-6-7-16(13-17)15-26(3)18-10-11-20-19(14-18)22(28)27(24-20)21-9-4-5-12-23-21/h4-9,12-13,18,24H,10-11,14-15H2,1-3H3
InChIKeyLAQKHGFBGRYROF-UHFFFAOYSA-N
XLogP2.62
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The IUPAC name of 5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 168857106) is 5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one.
What is the SMILES notation for 5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The canonical SMILES for 5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one is CN(C)c1cccc(CN(C)C2CCc3[nH]n(-c4ccccn4)c(=O)c3C2)c1.
What is the InChIKey of 5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is LAQKHGFBGRYROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-25(2)17-8-6-7-16(13-17)15-26(3)18-10-11-20-19(14-18)22(28)27(24-20)21-9-4-5-12-23-21/h4-9,12-13,18,24H,10-11,14-15H2,1-3H3.
What are the key properties of 5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 377.49 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)phenyl]methyl-methylamino]-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one is sourced from PubChem (CID 168857106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).