4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C20H18N4S — CID 46641991

IUPAC4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCc1c(C#N)c(SCc2ccc(-n3cccn3)cc2)nc2c1CCC2
InChIInChI=1S/C20H18N4S/c1-14-17-4-2-5-19(17)23-20(18(14)12-21)25-13-15-6-8-16(9-7-15)24-11-3-10-22-24/h3,6-11H,2,4-5,13H2,1H3
InChIKeyBNEVICBVGQKKCV-UHFFFAOYSA-N
MW346.46 g/mol
LogP4.23
Rot. Bonds4

About 4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 46641991) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID46641991
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC Name4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESCc1c(C#N)c(SCc2ccc(-n3cccn3)cc2)nc2c1CCC2
InChIInChI=1S/C20H18N4S/c1-14-17-4-2-5-19(17)23-20(18(14)12-21)25-13-15-6-8-16(9-7-15)24-11-3-10-22-24/h3,6-11H,2,4-5,13H2,1H3
InChIKeyBNEVICBVGQKKCV-UHFFFAOYSA-N
XLogP4.23
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-4-thiophen-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 1070004
3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]pyrazin-2-amine
CID 106679198
3-[(4-fluorophenyl)methylsulfanyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 2768142
4-methyl-2-[2-(1-methyltetrazol-5-yl)ethylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 167981362
2-[(2S)-3-(2-fluorophenoxy)-2-hydroxypropyl]sulfanyl-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 95172050
4-methyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 40952786
2-(pyridin-4-ylmethylsulfanyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
CID 845538
N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 70727919
2-[(4-fluorophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 724579
3-benzylsulfanyl-1-(4-bromophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 3724129
3-benzylsulfanyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 2390753
methyl 5-[1-[(3-cyano-4-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]ethyl]furan-2-carboxylate
CID 47026137

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 46641991) is 4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is Cc1c(C#N)c(SCc2ccc(-n3cccn3)cc2)nc2c1CCC2.
What is the InChIKey of 4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is BNEVICBVGQKKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-14-17-4-2-5-19(17)23-20(18(14)12-21)25-13-15-6-8-16(9-7-15)24-11-3-10-22-24/h3,6-11H,2,4-5,13H2,1H3.
What are the key properties of 4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 346.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 46641991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).