4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one

C14H12Cl2F3N5O — CID 1471400

IUPAC4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one
SMILESO=c1c(Cl)c(N2CCNCC2)cnn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12Cl2F3N5O/c15-9-5-8(14(17,18)19)6-21-12(9)24-13(25)11(16)10(7-22-24)23-3-1-20-2-4-23/h5-7,20H,1-4H2
InChIKeyWCFVYUSSELVKRM-UHFFFAOYSA-N
MW394.18 g/mol
LogP2.36
Rot. Bonds2

About 4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one

4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one (PubChem CID 1471400) has the molecular formula C14H12Cl2F3N5O and a molecular weight of 394.18 g/mol. Its IUPAC name is 4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one
PubChem CID1471400
Molecular FormulaC14H12Cl2F3N5O
Molecular Weight394.18 g/mol
Exact Mass393.04
IUPAC Name4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one
SMILESO=c1c(Cl)c(N2CCNCC2)cnn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12Cl2F3N5O/c15-9-5-8(14(17,18)19)6-21-12(9)24-13(25)11(16)10(7-22-24)23-3-1-20-2-4-23/h5-7,20H,1-4H2
InChIKeyWCFVYUSSELVKRM-UHFFFAOYSA-N
XLogP2.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one?
The IUPAC name of 4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one (CID 1471400) is 4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one is O=c1c(Cl)c(N2CCNCC2)cnn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one?
The InChIKey is WCFVYUSSELVKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3N5O/c15-9-5-8(14(17,18)19)6-21-12(9)24-13(25)11(16)10(7-22-24)23-3-1-20-2-4-23/h5-7,20H,1-4H2.
What are the key properties of 4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one?
4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one has a molecular weight of 394.18 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-piperazin-1-ylpyridazin-3-one is sourced from PubChem (CID 1471400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).