3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine

C21H37N3 — CID 21040094

IUPAC3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine
SMILESCC(C)(C)c1nnc(C2CCNCC2)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C21H37N3/c1-19(2,3)15-16(20(4,5)6)18(21(7,8)9)24-23-17(15)14-10-12-22-13-11-14/h14,22H,10-13H2,1-9H3
InChIKeyVXPVIPZWHCXCMI-UHFFFAOYSA-N
MW331.55 g/mol
LogP4.84
Rot. Bonds1

About 3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine

3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine (PubChem CID 21040094) has the molecular formula C21H37N3 and a molecular weight of 331.55 g/mol. Its IUPAC name is 3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine.

Molecular Properties

Compound Name3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine
PubChem CID21040094
Molecular FormulaC21H37N3
Molecular Weight331.55 g/mol
Exact Mass331.30
IUPAC Name3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine
SMILESCC(C)(C)c1nnc(C2CCNCC2)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C21H37N3/c1-19(2,3)15-16(20(4,5)6)18(21(7,8)9)24-23-17(15)14-10-12-22-13-11-14/h14,22H,10-13H2,1-9H3
InChIKeyVXPVIPZWHCXCMI-UHFFFAOYSA-N
XLogP4.84
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,5-Tritert-butyl-6-propan-2-ylpyridazine
CID 15099146
3,4,6-Tritert-butyl-5-propan-2-ylpyridazine
CID 101682114
3-Tert-butyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazine
CID 59774492
3-Benzyl-4,5-dimethyl-6-(1,2,3,6-tetrahydropyridin-4-yl)pyridazine
CID 67179789
3-benzyl-4,5-dimethyl-6-[(2R)-2-methylpiperidin-4-yl]pyridazine
CID 68274738
3,5-Bis(2-methylbutan-2-yl)-4,6-dipropylpyridazine
CID 68347306
1,4-ditert-butyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyridazine
CID 71066706
1,4-Ditert-butyl-5,6,7,8-tetrahydropyrido[3,4-d]pyridazine
CID 71066739
3,4,5-Triethyl-6-piperidin-4-ylpyridazine
CID 71213339
3-Methyl-6-(piperidin-4-yl)pyridazine
CID 82599603
6-[[4-(4,5-dimethyl-6-propylpyridazin-3-yl)piperidin-1-yl]methyl]-2,5-dimethyl-2H-1,4-diazepine
CID 91516516
3-(Piperidin-4-yl)-6-propylpyridazine hydrochloride
CID 121398830

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine?
The IUPAC name of 3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine (CID 21040094) is 3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine.
What is the SMILES notation for 3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine?
The canonical SMILES for 3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine is CC(C)(C)c1nnc(C2CCNCC2)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine?
The InChIKey is VXPVIPZWHCXCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3/c1-19(2,3)15-16(20(4,5)6)18(21(7,8)9)24-23-17(15)14-10-12-22-13-11-14/h14,22H,10-13H2,1-9H3.
What are the key properties of 3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine?
3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine has a molecular weight of 331.55 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tritert-butyl-6-piperidin-4-ylpyridazine is sourced from PubChem (CID 21040094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).