4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine

C21H26ClN3O — CID 74940813

IUPAC4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine
SMILESCC1CCCN1CCCOc1ccc(-c2nnc(Cl)c3c2CCC3)cc1
InChIInChI=1S/C21H26ClN3O/c1-15-5-3-12-25(15)13-4-14-26-17-10-8-16(9-11-17)20-18-6-2-7-19(18)21(22)24-23-20/h8-11,15H,2-7,12-14H2,1H3
InChIKeyZKUDFOIOBRFLFD-UHFFFAOYSA-N
MW371.91 g/mol
LogP4.54
Rot. Bonds6

About 4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine

4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine (PubChem CID 74940813) has the molecular formula C21H26ClN3O and a molecular weight of 371.91 g/mol. Its IUPAC name is 4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine.

Molecular Properties

Compound Name4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine
PubChem CID74940813
Molecular FormulaC21H26ClN3O
Molecular Weight371.91 g/mol
Exact Mass371.18
IUPAC Name4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine
SMILESCC1CCCN1CCCOc1ccc(-c2nnc(Cl)c3c2CCC3)cc1
InChIInChI=1S/C21H26ClN3O/c1-15-5-3-12-25(15)13-4-14-26-17-10-8-16(9-11-17)20-18-6-2-7-19(18)21(22)24-23-20/h8-11,15H,2-7,12-14H2,1H3
InChIKeyZKUDFOIOBRFLFD-UHFFFAOYSA-N
XLogP4.54
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-6-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]pyridazine
CID 143841531
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
2-methyl-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydropyridazin-3-one
CID 57401094
3-methyl-1-[3-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 67010532
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
5-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 56663350
8-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
CID 58587708
3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6-thiophen-2-ylpyridazine
CID 66630475
2-[[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]phenyl]methylsulfonyl]acetamide
CID 71561651
2-[4-[4-(2-methylpiperidin-1-yl)butoxy]phenyl]-4-[(2-methylpyrrolidin-1-yl)methyl]-1,3-oxazole
CID 11857748
2-[(2,4-dichlorophenyl)methyl]-6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-3H-pyridazine
CID 123462608

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine?
The IUPAC name of 4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine (CID 74940813) is 4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine.
What is the SMILES notation for 4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine?
The canonical SMILES for 4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine is CC1CCCN1CCCOc1ccc(-c2nnc(Cl)c3c2CCC3)cc1.
What is the InChIKey of 4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine?
The InChIKey is ZKUDFOIOBRFLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O/c1-15-5-3-12-25(15)13-4-14-26-17-10-8-16(9-11-17)20-18-6-2-7-19(18)21(22)24-23-20/h8-11,15H,2-7,12-14H2,1H3.
What are the key properties of 4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine?
4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine has a molecular weight of 371.91 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazine is sourced from PubChem (CID 74940813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).