2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one

C19H31N7O — CID 129324233

IUPAC2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one
SMILESCCc1nnc(CN2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)n1C
InChIInChI=1S/C19H31N7O/c1-6-17-21-22-18(24(17)5)13-25-9-7-8-15(12-25)26-19(27)10-16(11-20-26)23(4)14(2)3/h10-11,14-15H,6-9,12-13H2,1-5H3/t15-/m1/s1
InChIKeyKKFWRVXQGJOYKD-OAHLLOKOSA-N
MW373.51 g/mol
LogP1.62
Rot. Bonds6

About 2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one

2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one (PubChem CID 129324233) has the molecular formula C19H31N7O and a molecular weight of 373.51 g/mol. Its IUPAC name is 2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one
PubChem CID129324233
Molecular FormulaC19H31N7O
Molecular Weight373.51 g/mol
Exact Mass373.26
IUPAC Name2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one
SMILESCCc1nnc(CN2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)n1C
InChIInChI=1S/C19H31N7O/c1-6-17-21-22-18(24(17)5)13-25-9-7-8-15(12-25)26-19(27)10-16(11-20-26)23(4)14(2)3/h10-11,14-15H,6-9,12-13H2,1-5H3/t15-/m1/s1
InChIKeyKKFWRVXQGJOYKD-OAHLLOKOSA-N
XLogP1.62
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one?
The IUPAC name of 2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one (CID 129324233) is 2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one.
What is the SMILES notation for 2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one?
The canonical SMILES for 2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one is CCc1nnc(CN2CCC[C@@H](n3ncc(N(C)C(C)C)cc3=O)C2)n1C.
What is the InChIKey of 2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one?
The InChIKey is KKFWRVXQGJOYKD-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H31N7O/c1-6-17-21-22-18(24(17)5)13-25-9-7-8-15(12-25)26-19(27)10-16(11-20-26)23(4)14(2)3/h10-11,14-15H,6-9,12-13H2,1-5H3/t15-/m1/s1.
What are the key properties of 2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one?
2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one has a molecular weight of 373.51 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]-5-[methyl(propan-2-yl)amino]pyridazin-3-one is sourced from PubChem (CID 129324233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).