6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one

C21H31N5O2 — CID 126923885

IUPAC6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCCN2C(=O)c2cc(C(C)(C)C)[nH]n2)n1
InChIInChI=1S/C21H31N5O2/c1-20(2,3)16-9-10-18(27)26(24-16)13-14-8-7-11-25(14)19(28)15-12-17(23-22-15)21(4,5)6/h9-10,12,14H,7-8,11,13H2,1-6H3,(H,22,23)
InChIKeyDUZWHGNABIBXMM-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.87
Rot. Bonds3

About 6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one (PubChem CID 126923885) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
PubChem CID126923885
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(=O)n(CC2CCCN2C(=O)c2cc(C(C)(C)C)[nH]n2)n1
InChIInChI=1S/C21H31N5O2/c1-20(2,3)16-9-10-18(27)26(24-16)13-14-8-7-11-25(14)19(28)15-12-17(23-22-15)21(4,5)6/h9-10,12,14H,7-8,11,13H2,1-6H3,(H,22,23)
InChIKeyDUZWHGNABIBXMM-UHFFFAOYSA-N
XLogP2.87
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one with MolForge

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Related Compounds

2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126925085
(5-tert-butyl-1H-pyrazol-3-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99609321
2-[[1-(4-bromothiophene-2-carbonyl)pyrrolidin-2-yl]methyl]-6-tert-butylpyridazin-3-one
CID 126924183
6-tert-butyl-2-[[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923819
6-[2-[(3-tert-butyl-6-oxopyridazin-1-yl)methyl]pyrrolidin-1-yl]-3-methyl-1H-pyrimidine-2,4-dione
CID 126923988
6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923941
(5-tert-butyl-1H-pyrazol-3-yl)-(3-methylpiperidin-1-yl)methanone
CID 110856017
6-tert-butyl-2-[[1-[(1-hydroxycyclopentyl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924175
6-tert-butyl-2-[[1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924150
6-tert-butyl-2-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924053
2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126864756
[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 95351418

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one (CID 126923885) is 6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one is CC(C)(C)c1ccc(=O)n(CC2CCCN2C(=O)c2cc(C(C)(C)C)[nH]n2)n1.
What is the InChIKey of 6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
The InChIKey is DUZWHGNABIBXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-20(2,3)16-9-10-18(27)26(24-16)13-14-8-7-11-25(14)19(28)15-12-17(23-22-15)21(4,5)6/h9-10,12,14H,7-8,11,13H2,1-6H3,(H,22,23).
What are the key properties of 6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one has a molecular weight of 385.51 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[1-(5-tert-butyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 126923885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).