4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one

C15H22BrN3O2 — CID 100629362

IUPAC4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2C[C@@H](O)C[C@H]2C2CCCCC2)c(Br)c1=O
InChIInChI=1S/C15H22BrN3O2/c1-18-15(21)14(16)13(8-17-18)19-9-11(20)7-12(19)10-5-3-2-4-6-10/h8,10-12,20H,2-7,9H2,1H3/t11-,12-/m0/s1
InChIKeyGMSGUXZJKJQVPV-RYUDHWBXSA-N
MW356.26 g/mol
LogP2.06
Rot. Bonds2

About 4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one

4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 100629362) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID100629362
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2C[C@@H](O)C[C@H]2C2CCCCC2)c(Br)c1=O
InChIInChI=1S/C15H22BrN3O2/c1-18-15(21)14(16)13(8-17-18)19-9-11(20)7-12(19)10-5-3-2-4-6-10/h8,10-12,20H,2-7,9H2,1H3/t11-,12-/m0/s1
InChIKeyGMSGUXZJKJQVPV-RYUDHWBXSA-N
XLogP2.06
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one (CID 100629362) is 4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2C[C@@H](O)C[C@H]2C2CCCCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is GMSGUXZJKJQVPV-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-18-15(21)14(16)13(8-17-18)19-9-11(20)7-12(19)10-5-3-2-4-6-10/h8,10-12,20H,2-7,9H2,1H3/t11-,12-/m0/s1.
What are the key properties of 4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one?
4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 356.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2S,4S)-2-cyclohexyl-4-hydroxypyrrolidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 100629362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).