3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

C14H19N5O3 — CID 14459484

IUPAC3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(NCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N5O3/c1-9-7-13(20)17-18-14(9)10-3-4-11(16-6-2-5-15)12(8-10)19(21)22/h3-4,8-9,16H,2,5-7,15H2,1H3,(H,17,20)
InChIKeyDKCWALAHBZTYHE-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.22
Rot. Bonds6

About 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one

3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 14459484) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID14459484
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCC1CC(=O)NN=C1c1ccc(NCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N5O3/c1-9-7-13(20)17-18-14(9)10-3-4-11(16-6-2-5-15)12(8-10)19(21)22/h3-4,8-9,16H,2,5-7,15H2,1H3,(H,17,20)
InChIKeyDKCWALAHBZTYHE-UHFFFAOYSA-N
XLogP1.22
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one (CID 14459484) is 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is CC1CC(=O)NN=C1c1ccc(NCCCN)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is DKCWALAHBZTYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-9-7-13(20)17-18-14(9)10-3-4-11(16-6-2-5-15)12(8-10)19(21)22/h3-4,8-9,16H,2,5-7,15H2,1H3,(H,17,20).
What are the key properties of 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one?
3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 305.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 14459484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).