3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

C13H18F3N5O2 — CID 171778966

IUPAC3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CCCNc1cc(C(F)(F)F)c(=O)[nH]n1)N1CCNCC1
InChIInChI=1S/C13H18F3N5O2/c14-13(15,16)9-8-10(19-20-12(9)23)18-3-1-2-11(22)21-6-4-17-5-7-21/h8,17H,1-7H2,(H,18,19)(H,20,23)
InChIKeyGBDNVWPYVUKZIE-UHFFFAOYSA-N
MW333.31 g/mol
LogP0.41
Rot. Bonds5

About 3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171778966) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171778966
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC Name3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CCCNc1cc(C(F)(F)F)c(=O)[nH]n1)N1CCNCC1
InChIInChI=1S/C13H18F3N5O2/c14-13(15,16)9-8-10(19-20-12(9)23)18-3-1-2-11(22)21-6-4-17-5-7-21/h8,17H,1-7H2,(H,18,19)(H,20,23)
InChIKeyGBDNVWPYVUKZIE-UHFFFAOYSA-N
XLogP0.41
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171778966) is 3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CCCNc1cc(C(F)(F)F)c(=O)[nH]n1)N1CCNCC1.
What is the InChIKey of 3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is GBDNVWPYVUKZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c14-13(15,16)9-8-10(19-20-12(9)23)18-3-1-2-11(22)21-6-4-17-5-7-21/h8,17H,1-7H2,(H,18,19)(H,20,23).
What are the key properties of 3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 333.31 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-4-piperazin-1-ylbutyl)amino]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171778966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).