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

C10H13Cl2N3O — CID 14910724

IUPAC4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC[C@H]2CCl)c(Cl)c1=O
InChIInChI=1S/C10H13Cl2N3O/c1-14-10(16)9(12)8(6-13-14)15-4-2-3-7(15)5-11/h6-7H,2-5H2,1H3/t7-/m0/s1
InChIKeyBJWPEAVSRBGTSO-ZETCQYMHSA-N
MW262.14 g/mol
LogP1.64
Rot. Bonds2

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

4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 14910724) has the molecular formula C10H13Cl2N3O and a molecular weight of 262.14 g/mol. Its IUPAC name is 4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID14910724
Molecular FormulaC10H13Cl2N3O
Molecular Weight262.14 g/mol
Exact Mass261.04
IUPAC Name4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC[C@H]2CCl)c(Cl)c1=O
InChIInChI=1S/C10H13Cl2N3O/c1-14-10(16)9(12)8(6-13-14)15-4-2-3-7(15)5-11/h6-7H,2-5H2,1H3/t7-/m0/s1
InChIKeyBJWPEAVSRBGTSO-ZETCQYMHSA-N
XLogP1.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-methyl-5-(1-pyrrolidinyl)-3(2H)-pyridazinone
CID 33286634
4-Chloro-2-propan-2-yl-5-pyrrolidin-1-ylpyridazin-3-one
CID 35142268
4-Chloro-5-(2,3-dimethylpyrrolidin-1-yl)-2-methylpyridazin-3-one
CID 127430194

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one (CID 14910724) is 4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CCC[C@H]2CCl)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is BJWPEAVSRBGTSO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13Cl2N3O/c1-14-10(16)9(12)8(6-13-14)15-4-2-3-7(15)5-11/h6-7H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of 4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 262.14 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2S)-2-(chloromethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 14910724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).