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

C10H14ClN3O2 — CID 14910722

IUPAC4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC[C@H]2CO)c(Cl)c1=O
InChIInChI=1S/C10H14ClN3O2/c1-13-10(16)9(11)8(5-12-13)14-4-2-3-7(14)6-15/h5,7,15H,2-4,6H2,1H3/t7-/m0/s1
InChIKeyCDAMQJGUMANZTI-ZETCQYMHSA-N
MW243.69 g/mol
LogP0.39
Rot. Bonds2

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

4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 14910722) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID14910722
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC[C@H]2CO)c(Cl)c1=O
InChIInChI=1S/C10H14ClN3O2/c1-13-10(16)9(11)8(5-12-13)14-4-2-3-7(14)6-15/h5,7,15H,2-4,6H2,1H3/t7-/m0/s1
InChIKeyCDAMQJGUMANZTI-ZETCQYMHSA-N
XLogP0.39
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one (CID 14910722) is 4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CCC[C@H]2CO)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is CDAMQJGUMANZTI-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-13-10(16)9(11)8(5-12-13)14-4-2-3-7(14)6-15/h5,7,15H,2-4,6H2,1H3/t7-/m0/s1.
What are the key properties of 4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 243.69 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 14910722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).