2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline

C21H23N3OS — CID 77095109

IUPAC2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(-n2cccn2)c(CN2CCc3cc(SC)ccc3C2)c1
InChIInChI=1S/C21H23N3OS/c1-25-19-5-7-21(24-10-3-9-22-24)18(12-19)15-23-11-8-16-13-20(26-2)6-4-17(16)14-23/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3
InChIKeyJLNNVOQTMBULAK-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.16
Rot. Bonds5

About 2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline

2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline (PubChem CID 77095109) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline
PubChem CID77095109
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(-n2cccn2)c(CN2CCc3cc(SC)ccc3C2)c1
InChIInChI=1S/C21H23N3OS/c1-25-19-5-7-21(24-10-3-9-22-24)18(12-19)15-23-11-8-16-13-20(26-2)6-4-17(16)14-23/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3
InChIKeyJLNNVOQTMBULAK-UHFFFAOYSA-N
XLogP4.16
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

1-(furan-2-ylmethyl)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperazine
CID 135096544
ethyl 4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 91767325
2-[1-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]piperidin-2-yl]pyridine
CID 56914339
1-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-(oxan-4-yl)piperazine
CID 74246666
3-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,10-diazaspiro[5.6]dodecan-9-one
CID 56709076
9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-ene
CID 135111222
9-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 162630357
4-[3-(5-methoxy-2-pyrazol-1-ylphenyl)propyl]morpholine
CID 170869588
4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-2-(2H-tetrazol-5-yl)morpholine
CID 157018475
1-[2-[[(3R)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-4-methoxyphenyl]pyrazole
CID 99947179
2-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 791234
(4aS,7aR)-4-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133128684

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline (CID 77095109) is 2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline is COc1ccc(-n2cccn2)c(CN2CCc3cc(SC)ccc3C2)c1.
What is the InChIKey of 2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is JLNNVOQTMBULAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-25-19-5-7-21(24-10-3-9-22-24)18(12-19)15-23-11-8-16-13-20(26-2)6-4-17(16)14-23/h3-7,9-10,12-13H,8,11,14-15H2,1-2H3.
What are the key properties of 2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline?
2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 365.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-6-methylsulfanyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 77095109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).