4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile

C22H21N5O — CID 126926126

IUPAC4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC2Cn2nc(-c3ccncc3)ccc2=O)cc1
InChIInChI=1S/C22H21N5O/c23-14-17-3-5-18(6-4-17)15-26-13-1-2-20(26)16-27-22(28)8-7-21(25-27)19-9-11-24-12-10-19/h3-12,20H,1-2,13,15-16H2
InChIKeyRASBXMJPVMGXCR-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.84
Rot. Bonds5

About 4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile

4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 126926126) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID126926126
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC2Cn2nc(-c3ccncc3)ccc2=O)cc1
InChIInChI=1S/C22H21N5O/c23-14-17-3-5-18(6-4-17)15-26-13-1-2-20(26)16-27-22(28)8-7-21(25-27)19-9-11-24-12-10-19/h3-12,20H,1-2,13,15-16H2
InChIKeyRASBXMJPVMGXCR-UHFFFAOYSA-N
XLogP2.84
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 126926090
2-[[1-[(2-methyl-3-oxopyridazin-4-yl)methyl]pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126926192
6-pyridin-4-yl-2-[[1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126926251
2-[[1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126926225
6-pyridin-4-yl-2-[(1-pyridin-4-ylpyrrolidin-2-yl)methyl]pyridazin-3-one
CID 126926091
6-pyridin-4-yl-2-[[1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126926229
2-[[1-[(2-methylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]methyl]-6-pyridin-3-ylpyridazin-3-one
CID 126925824
2-[[1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126926223
6-pyridin-4-yl-2-[[1-[2-(triazol-1-yl)ethyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126926226
2-[[1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126926185
2-[[1-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-3-ylmethyl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126926184
2-[[1-[2-(2-methyl-1,3-oxazol-5-yl)ethyl]pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126926238

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile (CID 126926126) is 4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCC2Cn2nc(-c3ccncc3)ccc2=O)cc1.
What is the InChIKey of 4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is RASBXMJPVMGXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c23-14-17-3-5-18(6-4-17)15-26-13-1-2-20(26)16-27-22(28)8-7-21(25-27)19-9-11-24-12-10-19/h3-12,20H,1-2,13,15-16H2.
What are the key properties of 4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile?
4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 371.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126926126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).