4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

C17H17ClF3N5O2 — CID 133285388

IUPAC4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCCC(=O)N1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1
InChIInChI=1S/C17H17ClF3N5O2/c1-2-14(27)25-7-5-24(6-8-25)12-10-23-26(16(28)15(12)18)13-4-3-11(9-22-13)17(19,20)21/h3-4,9-10H,2,5-8H2,1H3
InChIKeyJYQGHNJVLFLRRF-UHFFFAOYSA-N
MW415.80 g/mol
LogP2.36
Rot. Bonds3

About 4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one

4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (PubChem CID 133285388) has the molecular formula C17H17ClF3N5O2 and a molecular weight of 415.80 g/mol. Its IUPAC name is 4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
PubChem CID133285388
Molecular FormulaC17H17ClF3N5O2
Molecular Weight415.80 g/mol
Exact Mass415.10
IUPAC Name4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
SMILESCCC(=O)N1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1
InChIInChI=1S/C17H17ClF3N5O2/c1-2-14(27)25-7-5-24(6-8-25)12-10-23-26(16(28)15(12)18)13-4-3-11(9-22-13)17(19,20)21/h3-4,9-10H,2,5-8H2,1H3
InChIKeyJYQGHNJVLFLRRF-UHFFFAOYSA-N
XLogP2.36
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]piperazin-1-yl]-N-methylacetamide
CID 55431755
4-chloro-5-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 56684792
1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]pyrrolidine-3-carboxylic acid
CID 122048613
4-chloro-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 36657990
4-chloro-5-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55431884
2-[1-[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]piperidin-3-yl]acetamide
CID 133355966
4-chloro-2-(3-chloro-4-methylphenyl)-5-(4-propanoylpiperazin-1-yl)pyridazin-3-one
CID 133285358
4-chloro-5-(3-prop-2-enoxypyrrolidin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 133465469
4-chloro-5-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 55827052
4,5-dichloro-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one
CID 7064019
3-[[5-chloro-6-oxo-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 60507712
5-chloro-6-oxo-4-[(3R)-3-[(sulfamoylamino)methyl]piperidin-1-yl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyridazine
CID 52874102

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one (CID 133285388) is 4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is CCC(=O)N1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
The InChIKey is JYQGHNJVLFLRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O2/c1-2-14(27)25-7-5-24(6-8-25)12-10-23-26(16(28)15(12)18)13-4-3-11(9-22-13)17(19,20)21/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one?
4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one has a molecular weight of 415.80 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-propanoylpiperazin-1-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridazin-3-one is sourced from PubChem (CID 133285388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).