[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone

C17H20N8O — CID 97124823

IUPAC[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone
SMILESCn1c(Cn2cccn2)nnc1[C@H]1CCCN(C(=O)c2cccnn2)C1
InChIInChI=1S/C17H20N8O/c1-23-15(12-25-10-4-8-19-25)21-22-16(23)13-5-3-9-24(11-13)17(26)14-6-2-7-18-20-14/h2,4,6-8,10,13H,3,5,9,11-12H2,1H3/t13-/m0/s1
InChIKeyZBLAUIVPXBCYOE-ZDUSSCGKSA-N
MW352.40 g/mol
LogP0.87
Rot. Bonds4

About [(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone

[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone (PubChem CID 97124823) has the molecular formula C17H20N8O and a molecular weight of 352.40 g/mol. Its IUPAC name is [(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone
PubChem CID97124823
Molecular FormulaC17H20N8O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone
SMILESCn1c(Cn2cccn2)nnc1[C@H]1CCCN(C(=O)c2cccnn2)C1
InChIInChI=1S/C17H20N8O/c1-23-15(12-25-10-4-8-19-25)21-22-16(23)13-5-3-9-24(11-13)17(26)14-6-2-7-18-20-14/h2,4,6-8,10,13H,3,5,9,11-12H2,1H3/t13-/m0/s1
InChIKeyZBLAUIVPXBCYOE-ZDUSSCGKSA-N
XLogP0.87
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-hydroxyphenyl)-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97208763
(1-ethylpyrazol-4-yl)-[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97116928
(2-amino-4-pyridinyl)-[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97198778
3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 97190806
[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 97154995
(2,5-dimethylfuran-3-yl)-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72927455
[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 97211159
[2-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-oxoethyl]urea
CID 72883657
5-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 72904793
1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 126453532
4-methyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]thiadiazole
CID 97207806
(3-hydroxy-2-pyridinyl)-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72940615

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone?
The IUPAC name of [(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone (CID 97124823) is [(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone.
What is the SMILES notation for [(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone?
The canonical SMILES for [(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone is Cn1c(Cn2cccn2)nnc1[C@H]1CCCN(C(=O)c2cccnn2)C1.
What is the InChIKey of [(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone?
The InChIKey is ZBLAUIVPXBCYOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N8O/c1-23-15(12-25-10-4-8-19-25)21-22-16(23)13-5-3-9-24(11-13)17(26)14-6-2-7-18-20-14/h2,4,6-8,10,13H,3,5,9,11-12H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone?
[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone has a molecular weight of 352.40 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-pyridazin-3-ylmethanone is sourced from PubChem (CID 97124823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).