5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one

C20H22N4O — CID 164909699

IUPAC5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCc1ccc(C)c(NC2CCc3[nH]n(-c4ccccn4)c(=O)c3C2)c1
InChIInChI=1S/C20H22N4O/c1-13-6-7-14(2)18(11-13)22-15-8-9-17-16(12-15)20(25)24(23-17)19-5-3-4-10-21-19/h3-7,10-11,15,22-23H,8-9,12H2,1-2H3
InChIKeyNLSHELQKGSLBJP-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.15
Rot. Bonds3

About 5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one

5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 164909699) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one.

Molecular Properties

Compound Name5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID164909699
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCc1ccc(C)c(NC2CCc3[nH]n(-c4ccccn4)c(=O)c3C2)c1
InChIInChI=1S/C20H22N4O/c1-13-6-7-14(2)18(11-13)22-15-8-9-17-16(12-15)20(25)24(23-17)19-5-3-4-10-21-19/h3-7,10-11,15,22-23H,8-9,12H2,1-2H3
InChIKeyNLSHELQKGSLBJP-UHFFFAOYSA-N
XLogP3.15
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The IUPAC name of 5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 164909699) is 5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one.
What is the SMILES notation for 5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The canonical SMILES for 5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one is Cc1ccc(C)c(NC2CCc3[nH]n(-c4ccccn4)c(=O)c3C2)c1.
What is the InChIKey of 5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is NLSHELQKGSLBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-13-6-7-14(2)18(11-13)22-15-8-9-17-16(12-15)20(25)24(23-17)19-5-3-4-10-21-19/h3-7,10-11,15,22-23H,8-9,12H2,1-2H3.
What are the key properties of 5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one?
5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 334.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylanilino)-2-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-3-one is sourced from PubChem (CID 164909699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).