1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline

C21H19N3 — CID 59661601

IUPAC1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline
SMILESCc1cc(C)c(-n2cc(-c3nccc4ccccc34)cn2)c(C)c1
InChIInChI=1S/C21H19N3/c1-14-10-15(2)21(16(3)11-14)24-13-18(12-23-24)20-19-7-5-4-6-17(19)8-9-22-20/h4-13H,1-3H3
InChIKeyBSQFBTFUJKXZPY-UHFFFAOYSA-N
MW313.40 g/mol
LogP5.01
Rot. Bonds2

About 1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline

1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline (PubChem CID 59661601) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline.

Molecular Properties

Compound Name1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline
PubChem CID59661601
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline
SMILESCc1cc(C)c(-n2cc(-c3nccc4ccccc34)cn2)c(C)c1
InChIInChI=1S/C21H19N3/c1-14-10-15(2)21(16(3)11-14)24-13-18(12-23-24)20-19-7-5-4-6-17(19)8-9-22-20/h4-13H,1-3H3
InChIKeyBSQFBTFUJKXZPY-UHFFFAOYSA-N
XLogP5.01
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline?
The IUPAC name of 1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline (CID 59661601) is 1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline.
What is the SMILES notation for 1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline?
The canonical SMILES for 1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline is Cc1cc(C)c(-n2cc(-c3nccc4ccccc34)cn2)c(C)c1.
What is the InChIKey of 1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline?
The InChIKey is BSQFBTFUJKXZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3/c1-14-10-15(2)21(16(3)11-14)24-13-18(12-23-24)20-19-7-5-4-6-17(19)8-9-22-20/h4-13H,1-3H3.
What are the key properties of 1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline?
1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline has a molecular weight of 313.40 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4,6-trimethylphenyl)pyrazol-4-yl]isoquinoline is sourced from PubChem (CID 59661601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).