3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione

C15H23N5O2 — CID 51053138

IUPAC3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCc1ccnn1CCNc1c(NCCCN(C)C)c(=O)c1=O
InChIInChI=1S/C15H23N5O2/c1-11-5-7-18-20(11)10-8-17-13-12(14(21)15(13)22)16-6-4-9-19(2)3/h5,7,16-17H,4,6,8-10H2,1-3H3
InChIKeyTUOFOWVGQBHSKF-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.26
Rot. Bonds9

About 3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione

3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 51053138) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID51053138
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCc1ccnn1CCNc1c(NCCCN(C)C)c(=O)c1=O
InChIInChI=1S/C15H23N5O2/c1-11-5-7-18-20(11)10-8-17-13-12(14(21)15(13)22)16-6-4-9-19(2)3/h5,7,16-17H,4,6,8-10H2,1-3H3
InChIKeyTUOFOWVGQBHSKF-UHFFFAOYSA-N
XLogP0.26
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione (CID 51053138) is 3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione is Cc1ccnn1CCNc1c(NCCCN(C)C)c(=O)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is TUOFOWVGQBHSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-11-5-7-18-20(11)10-8-17-13-12(14(21)15(13)22)16-6-4-9-19(2)3/h5,7,16-17H,4,6,8-10H2,1-3H3.
What are the key properties of 3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione?
3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 305.38 g/mol, XLogP of 0.26, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 51053138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).