4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one

C11H16ClN3O2 — CID 47281084

IUPAC4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC(CO)CC2)c(Cl)c1=O
InChIInChI=1S/C11H16ClN3O2/c1-14-11(17)10(12)9(6-13-14)15-4-2-8(7-16)3-5-15/h6,8,16H,2-5,7H2,1H3
InChIKeyRVQCUJLDASOQSY-UHFFFAOYSA-N
MW257.72 g/mol
LogP0.64
Rot. Bonds2

About 4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one

4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 47281084) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one
PubChem CID47281084
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC(CO)CC2)c(Cl)c1=O
InChIInChI=1S/C11H16ClN3O2/c1-14-11(17)10(12)9(6-13-14)15-4-2-8(7-16)3-5-15/h6,8,16H,2-5,7H2,1H3
InChIKeyRVQCUJLDASOQSY-UHFFFAOYSA-N
XLogP0.64
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one (CID 47281084) is 4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CCC(CO)CC2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is RVQCUJLDASOQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-14-11(17)10(12)9(6-13-14)15-4-2-8(7-16)3-5-15/h6,8,16H,2-5,7H2,1H3.
What are the key properties of 4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one?
4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 257.72 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 47281084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).