5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one

C16H23ClN4O — CID 129378359

IUPAC5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c(Cl)c1=O
InChIInChI=1S/C16H23ClN4O/c1-19-16(22)15(17)14(10-18-19)21-6-4-20(5-7-21)13-9-11-2-3-12(13)8-11/h10-13H,2-9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyPMDZGBNVNQPHHV-AVGNSLFASA-N
MW322.84 g/mol
LogP1.74
Rot. Bonds2

About 5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one

5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one (PubChem CID 129378359) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is 5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one
PubChem CID129378359
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC Name5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c(Cl)c1=O
InChIInChI=1S/C16H23ClN4O/c1-19-16(22)15(17)14(10-18-19)21-6-4-20(5-7-21)13-9-11-2-3-12(13)8-11/h10-13H,2-9H2,1H3/t11-,12-,13-/m0/s1
InChIKeyPMDZGBNVNQPHHV-AVGNSLFASA-N
XLogP1.74
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one (CID 129378359) is 5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one is Cn1ncc(N2CCN([C@H]3C[C@H]4CC[C@H]3C4)CC2)c(Cl)c1=O.
What is the InChIKey of 5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one?
The InChIKey is PMDZGBNVNQPHHV-AVGNSLFASA-N. The full InChI is InChI=1S/C16H23ClN4O/c1-19-16(22)15(17)14(10-18-19)21-6-4-20(5-7-21)13-9-11-2-3-12(13)8-11/h10-13H,2-9H2,1H3/t11-,12-,13-/m0/s1.
What are the key properties of 5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one?
5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one has a molecular weight of 322.84 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazin-1-yl]-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 129378359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).