[1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone

C27H32N2O2S — CID 54094395

IUPAC[1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESCCSC1CCCc2ccc(C(=O)c3c(C)nn(C)c3OCc3ccc(C)cc3)c(C)c21
InChIInChI=1S/C27H32N2O2S/c1-6-32-23-9-7-8-21-14-15-22(18(3)24(21)23)26(30)25-19(4)28-29(5)27(25)31-16-20-12-10-17(2)11-13-20/h10-15,23H,6-9,16H2,1-5H3
InChIKeyMWBQSUYPYLJJDQ-UHFFFAOYSA-N
MW448.63 g/mol
LogP6.29
Rot. Bonds7

About [1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone

[1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone (PubChem CID 54094395) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is [1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone.

Molecular Properties

Compound Name[1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone
PubChem CID54094395
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name[1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone
SMILESCCSC1CCCc2ccc(C(=O)c3c(C)nn(C)c3OCc3ccc(C)cc3)c(C)c21
InChIInChI=1S/C27H32N2O2S/c1-6-32-23-9-7-8-21-14-15-22(18(3)24(21)23)26(30)25-19(4)28-29(5)27(25)31-16-20-12-10-17(2)11-13-20/h10-15,23H,6-9,16H2,1-5H3
InChIKeyMWBQSUYPYLJJDQ-UHFFFAOYSA-N
XLogP6.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The IUPAC name of [1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone (CID 54094395) is [1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone.
What is the SMILES notation for [1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The canonical SMILES for [1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone is CCSC1CCCc2ccc(C(=O)c3c(C)nn(C)c3OCc3ccc(C)cc3)c(C)c21.
What is the InChIKey of [1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
The InChIKey is MWBQSUYPYLJJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-6-32-23-9-7-8-21-14-15-22(18(3)24(21)23)26(30)25-19(4)28-29(5)27(25)31-16-20-12-10-17(2)11-13-20/h10-15,23H,6-9,16H2,1-5H3.
What are the key properties of [1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone?
[1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone has a molecular weight of 448.63 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(8-ethylsulfanyl-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)methanone is sourced from PubChem (CID 54094395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).