5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine

C25H23N5O — CID 160958521

IUPAC5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine
SMILESNc1ccc2c(c1)CCC2=O.Nc1ccc2c(c1)Cc1c(Nc3ccccc3)n[nH]c1-2
InChIInChI=1S/C16H14N4.C9H9NO/c17-11-6-7-13-10(8-11)9-14-15(13)19-20-16(14)18-12-4-2-1-3-5-12;10-7-2-3-8-6(5-7)1-4-9(8)11/h1-8H,9,17H2,(H2,18,19,20);2-3,5H,1,4,10H2
InChIKeySWSCWCXBTGSHDZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.70
Rot. Bonds2

About 5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine

5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine (PubChem CID 160958521) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine.

Molecular Properties

Compound Name5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine
PubChem CID160958521
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine
SMILESNc1ccc2c(c1)CCC2=O.Nc1ccc2c(c1)Cc1c(Nc3ccccc3)n[nH]c1-2
InChIInChI=1S/C16H14N4.C9H9NO/c17-11-6-7-13-10(8-11)9-14-15(13)19-20-16(14)18-12-4-2-1-3-5-12;10-7-2-3-8-6(5-7)1-4-9(8)11/h1-8H,9,17H2,(H2,18,19,20);2-3,5H,1,4,10H2
InChIKeySWSCWCXBTGSHDZ-UHFFFAOYSA-N
XLogP4.70
TPSA109.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine?
The IUPAC name of 5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine (CID 160958521) is 5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine.
What is the SMILES notation for 5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine?
The canonical SMILES for 5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine is Nc1ccc2c(c1)CCC2=O.Nc1ccc2c(c1)Cc1c(Nc3ccccc3)n[nH]c1-2.
What is the InChIKey of 5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine?
The InChIKey is SWSCWCXBTGSHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4.C9H9NO/c17-11-6-7-13-10(8-11)9-14-15(13)19-20-16(14)18-12-4-2-1-3-5-12;10-7-2-3-8-6(5-7)1-4-9(8)11/h1-8H,9,17H2,(H2,18,19,20);2-3,5H,1,4,10H2.
What are the key properties of 5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine?
5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine has a molecular weight of 409.49 g/mol, XLogP of 4.70, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-dihydroinden-1-one;3-N-phenyl-1,4-dihydroindeno[2,1-d]pyrazole-3,6-diamine is sourced from PubChem (CID 160958521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).