2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one

C20H22N6O2 — CID 125446950

IUPAC2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one
SMILESCc1nc([C@@H]2CCCN(C(=O)c3ccc(-c4ccc(=O)n(C)n4)cc3)C2)n[nH]1
InChIInChI=1S/C20H22N6O2/c1-13-21-19(23-22-13)16-4-3-11-26(12-16)20(28)15-7-5-14(6-8-15)17-9-10-18(27)25(2)24-17/h5-10,16H,3-4,11-12H2,1-2H3,(H,21,22,23)/t16-/m1/s1
InChIKeyKLHACXNEJDWROY-MRXNPFEDSA-N
MW378.44 g/mol
LogP1.89
Rot. Bonds3

About 2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one

2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one (PubChem CID 125446950) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one
PubChem CID125446950
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one
SMILESCc1nc([C@@H]2CCCN(C(=O)c3ccc(-c4ccc(=O)n(C)n4)cc3)C2)n[nH]1
InChIInChI=1S/C20H22N6O2/c1-13-21-19(23-22-13)16-4-3-11-26(12-16)20(28)15-7-5-14(6-8-15)17-9-10-18(27)25(2)24-17/h5-10,16H,3-4,11-12H2,1-2H3,(H,21,22,23)/t16-/m1/s1
InChIKeyKLHACXNEJDWROY-MRXNPFEDSA-N
XLogP1.89
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 127476732
6-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-2-methylpyridazin-3-one
CID 44539765
6-[3-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]-1H-pyrazin-2-one
CID 125437684
3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 166244317
(3-hydroxy-4-methylphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128740804
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(3-naphthalen-2-yl-1H-pyrazol-5-yl)methanone
CID 154842099
[2-(dimethylamino)phenyl]-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 86284052
[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 99927369
1-(4-methylphenyl)-3-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2,5-dihydro-1,2,4-triazin-6-one
CID 97321175
6-[4-(3-ethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl)phenyl]-2-methylpyridazin-3-one
CID 122566176
(4-tert-butylphenyl)-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 122652175

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one?
The IUPAC name of 2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one (CID 125446950) is 2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one?
The canonical SMILES for 2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one is Cc1nc([C@@H]2CCCN(C(=O)c3ccc(-c4ccc(=O)n(C)n4)cc3)C2)n[nH]1.
What is the InChIKey of 2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one?
The InChIKey is KLHACXNEJDWROY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-13-21-19(23-22-13)16-4-3-11-26(12-16)20(28)15-7-5-14(6-8-15)17-9-10-18(27)25(2)24-17/h5-10,16H,3-4,11-12H2,1-2H3,(H,21,22,23)/t16-/m1/s1.
What are the key properties of 2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one?
2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one has a molecular weight of 378.44 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one is sourced from PubChem (CID 125446950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).