3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride

C16H25ClF3N5O2 — CID 120810658

IUPAC3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride
SMILESCCc1n[nH]c(=O)c(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1CC.Cl
InChIInChI=1S/C16H24F3N5O2.ClH/c1-3-10-11(4-2)22-23-15(26)13(10)14(25)21-9-12(16(17,18)19)24-7-5-20-6-8-24;/h12,20H,3-9H2,1-2H3,(H,21,25)(H,23,26);1H
InChIKeyMSQDZHVZMWQWPM-UHFFFAOYSA-N
MW411.86 g/mol
LogP0.88
Rot. Bonds6

About 3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride

3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride (PubChem CID 120810658) has the molecular formula C16H25ClF3N5O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is 3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride
PubChem CID120810658
Molecular FormulaC16H25ClF3N5O2
Molecular Weight411.86 g/mol
Exact Mass411.16
IUPAC Name3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride
SMILESCCc1n[nH]c(=O)c(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1CC.Cl
InChIInChI=1S/C16H24F3N5O2.ClH/c1-3-10-11(4-2)22-23-15(26)13(10)14(25)21-9-12(16(17,18)19)24-7-5-20-6-8-24;/h12,20H,3-9H2,1-2H3,(H,21,25)(H,23,26);1H
InChIKeyMSQDZHVZMWQWPM-UHFFFAOYSA-N
XLogP0.88
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride?
The IUPAC name of 3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride (CID 120810658) is 3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride.
What is the SMILES notation for 3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride?
The canonical SMILES for 3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride is CCc1n[nH]c(=O)c(C(=O)NCC(N2CCNCC2)C(F)(F)F)c1CC.Cl.
What is the InChIKey of 3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride?
The InChIKey is MSQDZHVZMWQWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O2.ClH/c1-3-10-11(4-2)22-23-15(26)13(10)14(25)21-9-12(16(17,18)19)24-7-5-20-6-8-24;/h12,20H,3-9H2,1-2H3,(H,21,25)(H,23,26);1H.
What are the key properties of 3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride?
3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride has a molecular weight of 411.86 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridazine-5-carboxamide;hydrochloride is sourced from PubChem (CID 120810658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).