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

C10H14ClN3O2 — CID 129352579

IUPAC4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CC[C@H](CO)C2)c(Cl)c1=O
InChIInChI=1S/C10H14ClN3O2/c1-13-10(16)9(11)8(4-12-13)14-3-2-7(5-14)6-15/h4,7,15H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyZSBWZEJLBHGOTN-ZETCQYMHSA-N
MW243.69 g/mol
LogP0.25
Rot. Bonds2

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

4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 129352579) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID129352579
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CC[C@H](CO)C2)c(Cl)c1=O
InChIInChI=1S/C10H14ClN3O2/c1-13-10(16)9(11)8(4-12-13)14-3-2-7(5-14)6-15/h4,7,15H,2-3,5-6H2,1H3/t7-/m0/s1
InChIKeyZSBWZEJLBHGOTN-ZETCQYMHSA-N
XLogP0.25
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 ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 47281084
4-chloro-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]pyridazin-3-one
CID 33286693
5-[3-(1-aminoethyl)pyrrolidin-1-yl]-4-chloro-2-methylpyridazin-3-one
CID 114447140
4-chloro-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 14910722
4-chloro-2-methyl-5-[3-(phenoxymethyl)piperidin-1-yl]pyridazin-3-one
CID 133308219
4-chloro-2-methyl-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 17088020
4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 133331956
N-[1-(5-chloro-1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]methanesulfonamide
CID 75419601
4-chloro-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444903
5-[3-(aminomethyl)piperidin-1-yl]-4-chloro-2-propylpyridazin-3-one
CID 114444360
5-[(3S)-3-anilinopiperidin-1-yl]-4-chloro-2-methylpyridazin-3-one
CID 97226291
5-[3-(aminomethyl)piperidin-1-yl]-2-butyl-4-chloropyridazin-3-one
CID 114444353

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one (CID 129352579) is 4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CC[C@H](CO)C2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is ZSBWZEJLBHGOTN-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-13-10(16)9(11)8(4-12-13)14-3-2-7(5-14)6-15/h4,7,15H,2-3,5-6H2,1H3/t7-/m0/s1.
What are the key properties of 4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one?
4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 243.69 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 129352579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).