6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one

C20H27N3O — CID 56824080

IUPAC6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one
SMILESCc1ccc(C2CCCN2Cn2nc(C(C)(C)C)ccc2=O)cc1
InChIInChI=1S/C20H27N3O/c1-15-7-9-16(10-8-15)17-6-5-13-22(17)14-23-19(24)12-11-18(21-23)20(2,3)4/h7-12,17H,5-6,13-14H2,1-4H3
InChIKeyDRNINDXJNISGAS-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.64
Rot. Bonds3

About 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one

6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one (PubChem CID 56824080) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one
PubChem CID56824080
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one
SMILESCc1ccc(C2CCCN2Cn2nc(C(C)(C)C)ccc2=O)cc1
InChIInChI=1S/C20H27N3O/c1-15-7-9-16(10-8-15)17-6-5-13-22(17)14-23-19(24)12-11-18(21-23)20(2,3)4/h7-12,17H,5-6,13-14H2,1-4H3
InChIKeyDRNINDXJNISGAS-UHFFFAOYSA-N
XLogP3.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-tert-butyl-2-[[1-(2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923941
6-tert-butyl-2-(cyclopropylmethyl)pyridazin-3-one
CID 126857323
6-tert-butyl-2-[[1-(1,3,4-oxadiazol-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924065
2-[[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-4-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25410726
6-tert-butyl-2-[[1-[(5-methyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126923955
6-tert-butyl-2-[[1-[(1-hydroxycyclopentyl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924175
6-tert-butyl-2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]pyridazin-3-one
CID 111477522
6-tert-butyl-2-[[1-[(2-methyltriazol-4-yl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924010
6-tert-butyl-2-[[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924005
6-tert-butyl-2-[[1-[2-(3-methylimidazol-4-yl)ethyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924089
6-tert-butyl-2-[[1-[(1-methyl-2-oxo-4-pyridinyl)methyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924053
6-tert-butyl-2-[[1-[2-(triazol-1-yl)ethyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126924066

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one (CID 56824080) is 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one is Cc1ccc(C2CCCN2Cn2nc(C(C)(C)C)ccc2=O)cc1.
What is the InChIKey of 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one?
The InChIKey is DRNINDXJNISGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15-7-9-16(10-8-15)17-6-5-13-22(17)14-23-19(24)12-11-18(21-23)20(2,3)4/h7-12,17H,5-6,13-14H2,1-4H3.
What are the key properties of 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one?
6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one has a molecular weight of 325.46 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[2-(4-methylphenyl)pyrrolidin-1-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 56824080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).