4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C17H17F3N4O2 — CID 138483771

IUPAC4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C(F)(F)F)CC1=O
InChIInChI=1S/C17H17F3N4O2/c1-11-4-2-3-5-12(11)9-24-7-6-23(10-14(24)25)13-8-21-22-16(26)15(13)17(18,19)20/h2-5,8H,6-7,9-10H2,1H3,(H,22,26)
InChIKeySITBYORMKVGZGI-UHFFFAOYSA-N
MW366.34 g/mol
LogP1.95
Rot. Bonds3

About 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 138483771) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID138483771
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C(F)(F)F)CC1=O
InChIInChI=1S/C17H17F3N4O2/c1-11-4-2-3-5-12(11)9-24-7-6-23(10-14(24)25)13-8-21-22-16(26)15(13)17(18,19)20/h2-5,8H,6-7,9-10H2,1H3,(H,22,26)
InChIKeySITBYORMKVGZGI-UHFFFAOYSA-N
XLogP1.95
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 138483771) is 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is Cc1ccccc1CN1CCN(c2cn[nH]c(=O)c2C(F)(F)F)CC1=O.
What is the InChIKey of 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is SITBYORMKVGZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-11-4-2-3-5-12(11)9-24-7-6-23(10-14(24)25)13-8-21-22-16(26)15(13)17(18,19)20/h2-5,8H,6-7,9-10H2,1H3,(H,22,26).
What are the key properties of 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 366.34 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylphenyl)methyl]-3-oxopiperazin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 138483771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).