3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one

C17H28N6O2 — CID 153429392

IUPAC3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESCC(C)(C)C1CN(CC2CCCN(C(=O)c3ccc(=O)[nH]n3)C2)NN1
InChIInChI=1S/C17H28N6O2/c1-17(2,3)14-11-23(21-19-14)10-12-5-4-8-22(9-12)16(25)13-6-7-15(24)20-18-13/h6-7,12,14,19,21H,4-5,8-11H2,1-3H3,(H,20,24)
InChIKeyDUBFKYREZJQNAZ-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.36
Rot. Bonds3

About 3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one

3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 153429392) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID153429392
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC Name3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESCC(C)(C)C1CN(CC2CCCN(C(=O)c3ccc(=O)[nH]n3)C2)NN1
InChIInChI=1S/C17H28N6O2/c1-17(2,3)14-11-23(21-19-14)10-12-5-4-8-22(9-12)16(25)13-6-7-15(24)20-18-13/h6-7,12,14,19,21H,4-5,8-11H2,1-3H3,(H,20,24)
InChIKeyDUBFKYREZJQNAZ-UHFFFAOYSA-N
XLogP0.36
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(aminomethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 103805953
3-[3-[(propan-2-ylamino)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 103805714
3-[3-(prop-2-ynoxymethyl)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 90505304
methyl 1-(6-oxo-1H-pyridazine-3-carbonyl)piperidine-3-carboxylate
CID 78919715
3-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-3-yl]butanoic acid
CID 81043427
3-(4-propylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 103720325
3-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 26402578
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 30831093
3-(2-ethylpyrrolidine-1-carbonyl)-1H-pyridazin-6-one
CID 110671096
3-(3,5-dimethylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 5227998
3-(3,4-dimethylpyrrolidine-1-carbonyl)-1H-pyridazin-6-one
CID 103709631
ethyl 4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808932

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one (CID 153429392) is 3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one is CC(C)(C)C1CN(CC2CCCN(C(=O)c3ccc(=O)[nH]n3)C2)NN1.
What is the InChIKey of 3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is DUBFKYREZJQNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-17(2,3)14-11-23(21-19-14)10-12-5-4-8-22(9-12)16(25)13-6-7-15(24)20-18-13/h6-7,12,14,19,21H,4-5,8-11H2,1-3H3,(H,20,24).
What are the key properties of 3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one?
3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 348.45 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-tert-butyltriazolidin-1-yl)methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 153429392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).