2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline

C25H31N3 — CID 15870416

IUPAC2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCn1nc(-c2c(C)cc(C)cc2C)c(C)c1CN1CCc2ccccc2C1
InChIInChI=1S/C25H31N3/c1-6-28-23(16-27-12-11-21-9-7-8-10-22(21)15-27)20(5)25(26-28)24-18(3)13-17(2)14-19(24)4/h7-10,13-14H,6,11-12,15-16H2,1-5H3
InChIKeyGQNKATRAUUHFHB-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.36
Rot. Bonds4

About 2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline

2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 15870416) has the molecular formula C25H31N3 and a molecular weight of 373.54 g/mol. Its IUPAC name is 2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID15870416
Molecular FormulaC25H31N3
Molecular Weight373.54 g/mol
Exact Mass373.25
IUPAC Name2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCCn1nc(-c2c(C)cc(C)cc2C)c(C)c1CN1CCc2ccccc2C1
InChIInChI=1S/C25H31N3/c1-6-28-23(16-27-12-11-21-9-7-8-10-22(21)15-27)20(5)25(26-28)24-18(3)13-17(2)14-19(24)4/h7-10,13-14H,6,11-12,15-16H2,1-5H3
InChIKeyGQNKATRAUUHFHB-UHFFFAOYSA-N
XLogP5.36
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 15870416) is 2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is CCn1nc(-c2c(C)cc(C)cc2C)c(C)c1CN1CCc2ccccc2C1.
What is the InChIKey of 2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is GQNKATRAUUHFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3/c1-6-28-23(16-27-12-11-21-9-7-8-10-22(21)15-27)20(5)25(26-28)24-18(3)13-17(2)14-19(24)4/h7-10,13-14H,6,11-12,15-16H2,1-5H3.
What are the key properties of 2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 373.54 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-4-methyl-3-(2,4,6-trimethylphenyl)pyrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 15870416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).