4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one

C20H18ClN7O2 — CID 59006686

IUPAC4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
SMILESCn1c(-c2cn[nH]c(=O)c2)nnc1N1CCC[C@@H]1c1cc(-c2cccc(Cl)c2)on1
InChIInChI=1S/C20H18ClN7O2/c1-27-19(13-9-18(29)23-22-11-13)24-25-20(27)28-7-3-6-16(28)15-10-17(30-26-15)12-4-2-5-14(21)8-12/h2,4-5,8-11,16H,3,6-7H2,1H3,(H,23,29)/t16-/m1/s1
InChIKeyNPUMHJXQYMWVTR-MRXNPFEDSA-N
MW423.86 g/mol
LogP3.22
Rot. Bonds4

About 4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one

4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one (PubChem CID 59006686) has the molecular formula C20H18ClN7O2 and a molecular weight of 423.86 g/mol. Its IUPAC name is 4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
PubChem CID59006686
Molecular FormulaC20H18ClN7O2
Molecular Weight423.86 g/mol
Exact Mass423.12
IUPAC Name4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one
SMILESCn1c(-c2cn[nH]c(=O)c2)nnc1N1CCC[C@@H]1c1cc(-c2cccc(Cl)c2)on1
InChIInChI=1S/C20H18ClN7O2/c1-27-19(13-9-18(29)23-22-11-13)24-25-20(27)28-7-3-6-16(28)15-10-17(30-26-15)12-4-2-5-14(21)8-12/h2,4-5,8-11,16H,3,6-7H2,1H3,(H,23,29)/t16-/m1/s1
InChIKeyNPUMHJXQYMWVTR-MRXNPFEDSA-N
XLogP3.22
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one with MolForge

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Related Compounds

5-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]pyridin-2-amine
CID 25241835
4-[4-methyl-5-[(2R)-2-[5-(3-methylphenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-1,2,4-triazol-3-yl]-1H-pyridin-2-one
CID 59006672
3-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-4-[4-methyl-5-(2-methyl-4-pyridinyl)-1,2,4-triazol-3-yl]morpholine
CID 11293514
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92893503
tert-butyl (6R,8aS)-6-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 58812248
[2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 110268744
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1,2,4-triazol-3-yl]morpholine
CID 11785100
[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110888423
2-(3-chlorophenyl)-1-[(2R)-2-[4-(3-methyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 136860499
(2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366011
[(2R)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 813048
[(2S)-2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 813050

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
The IUPAC name of 4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one (CID 59006686) is 4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one is Cn1c(-c2cn[nH]c(=O)c2)nnc1N1CCC[C@@H]1c1cc(-c2cccc(Cl)c2)on1.
What is the InChIKey of 4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
The InChIKey is NPUMHJXQYMWVTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18ClN7O2/c1-27-19(13-9-18(29)23-22-11-13)24-25-20(27)28-7-3-6-16(28)15-10-17(30-26-15)12-4-2-5-14(21)8-12/h2,4-5,8-11,16H,3,6-7H2,1H3,(H,23,29)/t16-/m1/s1.
What are the key properties of 4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one?
4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one has a molecular weight of 423.86 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2R)-2-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]pyrrolidin-1-yl]-4-methyl-1,2,4-triazol-3-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 59006686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).