3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole

C24H27N3OS — CID 24782527

IUPAC3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole
SMILESCc1nn(-c2ccc(OCCCN3CCCC3C)cc2)c2c1sc1ccccc12
InChIInChI=1S/C24H27N3OS/c1-17-7-5-14-26(17)15-6-16-28-20-12-10-19(11-13-20)27-23-21-8-3-4-9-22(21)29-24(23)18(2)25-27/h3-4,8-13,17H,5-7,14-16H2,1-2H3
InChIKeyJLKOHOCSYWBYHU-UHFFFAOYSA-N
MW405.57 g/mol
LogP5.80
Rot. Bonds6

About 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole

3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole (PubChem CID 24782527) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole.

Molecular Properties

Compound Name3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole
PubChem CID24782527
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole
SMILESCc1nn(-c2ccc(OCCCN3CCCC3C)cc2)c2c1sc1ccccc12
InChIInChI=1S/C24H27N3OS/c1-17-7-5-14-26(17)15-6-16-28-20-12-10-19(11-13-20)27-23-21-8-3-4-9-22(21)29-24(23)18(2)25-27/h3-4,8-13,17H,5-7,14-16H2,1-2H3
InChIKeyJLKOHOCSYWBYHU-UHFFFAOYSA-N
XLogP5.80
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-6-phenylpyridazin-3-one
CID 67010937
2-ethyl-3-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]quinazolin-4-one
CID 11696812
4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]aniline
CID 57457557
2-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 11948033
[5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazol-3-yl] N-cyclohexylcarbamate
CID 67416121
N-cyclohexyl-5-methyl-2-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]pyrazole-3-carboxamide
CID 24783028
(2R)-1-[3-[4-(4-fluorophenoxy)phenoxy]propyl]-2-methylpyrrolidine
CID 141409684
1-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperidin-2-one
CID 124565502
3-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1H-pyridazin-6-one
CID 24995991
methane;2-methyl-1-(5-phenoxypentyl)piperidine
CID 158922703
N-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazol-4-amine
CID 143805675
(4-fluorophenyl) 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrazole-4-carboxylate
CID 174603905

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole?
The IUPAC name of 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole (CID 24782527) is 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole.
What is the SMILES notation for 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole?
The canonical SMILES for 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole is Cc1nn(-c2ccc(OCCCN3CCCC3C)cc2)c2c1sc1ccccc12.
What is the InChIKey of 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole?
The InChIKey is JLKOHOCSYWBYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-17-7-5-14-26(17)15-6-16-28-20-12-10-19(11-13-20)27-23-21-8-3-4-9-22(21)29-24(23)18(2)25-27/h3-4,8-13,17H,5-7,14-16H2,1-2H3.
What are the key properties of 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole?
3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole has a molecular weight of 405.57 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-[1]benzothiolo[2,3-d]pyrazole is sourced from PubChem (CID 24782527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).