6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one

C20H29N5O2 — CID 126862257

IUPAC6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCc1cc(C(=O)N2CCC(Cn3nc(C(C)(C)C)ccc3=O)CC2)n(C)n1
InChIInChI=1S/C20H29N5O2/c1-14-12-16(23(5)21-14)19(27)24-10-8-15(9-11-24)13-25-18(26)7-6-17(22-25)20(2,3)4/h6-7,12,15H,8-11,13H2,1-5H3
InChIKeyJVLYIMKHCFZDNJ-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.14
Rot. Bonds3

About 6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one (PubChem CID 126862257) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
PubChem CID126862257
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
SMILESCc1cc(C(=O)N2CCC(Cn3nc(C(C)(C)C)ccc3=O)CC2)n(C)n1
InChIInChI=1S/C20H29N5O2/c1-14-12-16(23(5)21-14)19(27)24-10-8-15(9-11-24)13-25-18(26)7-6-17(22-25)20(2,3)4/h6-7,12,15H,8-11,13H2,1-5H3
InChIKeyJVLYIMKHCFZDNJ-UHFFFAOYSA-N
XLogP2.14
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one (CID 126862257) is 6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one is Cc1cc(C(=O)N2CCC(Cn3nc(C(C)(C)C)ccc3=O)CC2)n(C)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one?
The InChIKey is JVLYIMKHCFZDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-14-12-16(23(5)21-14)19(27)24-10-8-15(9-11-24)13-25-18(26)7-6-17(22-25)20(2,3)4/h6-7,12,15H,8-11,13H2,1-5H3.
What are the key properties of 6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one has a molecular weight of 371.49 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126862257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).