8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline

C18H21N3 — CID 139382641

IUPAC8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
SMILESCc1ccc(C(C)(C)C)c2cnc(-c3cnn(C)c3)cc12
InChIInChI=1S/C18H21N3/c1-12-6-7-16(18(2,3)4)15-10-19-17(8-14(12)15)13-9-20-21(5)11-13/h6-11H,1-5H3
InChIKeyVAGZCXFWUYXCRR-UHFFFAOYSA-N
MW279.39 g/mol
LogP4.24
Rot. Bonds1

About 8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline

8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline (PubChem CID 139382641) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline.

Molecular Properties

Compound Name8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
PubChem CID139382641
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
SMILESCc1ccc(C(C)(C)C)c2cnc(-c3cnn(C)c3)cc12
InChIInChI=1S/C18H21N3/c1-12-6-7-16(18(2,3)4)15-10-19-17(8-14(12)15)13-9-20-21(5)11-13/h6-11H,1-5H3
InChIKeyVAGZCXFWUYXCRR-UHFFFAOYSA-N
XLogP4.24
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
CID 145409460
8-tert-butyl-6-[2-[7-fluoro-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-2-methylpropyl]-7-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
CID 139382588
1,4-dimethyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 171635530
CID 58148330
CID 58148330
3-(2-fluorophenyl)-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
CID 71254121
[2-(1-methylpyrazol-4-yl)-4-pyridinyl]hydrazine
CID 102825252
5-(2-methylpropoxy)-2-(1-methylpyrazol-4-yl)pyridine
CID 90945123
[6-(1-methylpyrazol-4-yl)-2-(5-methyl-2-pyridinyl)pyrimidin-4-yl]hydrazine
CID 106716230
N-methyl-6-(1-methylpyrazol-4-yl)-2-(3-methylthiophen-2-yl)pyrimidin-4-amine
CID 106716022
2,4-dimethyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]pyridine
CID 123273621
4-(1-methylpyrazol-4-yl)pyrimidine
CID 3477787
4,6-dimethyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]pyridin-2-amine
CID 90402691

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
The IUPAC name of 8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline (CID 139382641) is 8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline.
What is the SMILES notation for 8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
The canonical SMILES for 8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline is Cc1ccc(C(C)(C)C)c2cnc(-c3cnn(C)c3)cc12.
What is the InChIKey of 8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
The InChIKey is VAGZCXFWUYXCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-12-6-7-16(18(2,3)4)15-10-19-17(8-14(12)15)13-9-20-21(5)11-13/h6-11H,1-5H3.
What are the key properties of 8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline has a molecular weight of 279.39 g/mol, XLogP of 4.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline is sourced from PubChem (CID 139382641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).