ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline

C18H23N3 — CID 145409460

IUPACethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
SMILESCC.CCc1cc(C)c2cnc(-c3cnn(C)c3)cc2c1
InChIInChI=1S/C16H17N3.C2H6/c1-4-12-5-11(2)15-9-17-16(7-13(15)6-12)14-8-18-19(3)10-14;1-2/h5-10H,4H2,1-3H3;1-2H3
InChIKeyLIDXTYFYAIDUAX-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.53
Rot. Bonds2

About ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline

ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline (PubChem CID 145409460) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline.

Molecular Properties

Compound Nameethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
PubChem CID145409460
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Nameethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
SMILESCC.CCc1cc(C)c2cnc(-c3cnn(C)c3)cc2c1
InChIInChI=1S/C16H17N3.C2H6/c1-4-12-5-11(2)15-9-17-16(7-13(15)6-12)14-8-18-19(3)10-14;1-2/h5-10H,4H2,1-3H3;1-2H3
InChIKeyLIDXTYFYAIDUAX-UHFFFAOYSA-N
XLogP4.53
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-tert-butyl-5-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
CID 139382641
ethane;4-ethyl-1-methylpyrazole
CID 143829284
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
6-cyclopropyl-7-(difluoromethyl)-1-methylnaphthalene;ethane;8-methylisoquinoline;8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline
CID 176983597
6-bromo-7-methyl-2-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine
CID 115404807
1-(4-ethyl-2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)methanimine
CID 167709418
7-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-2-(1-methylpyrazol-4-yl)quinoline
CID 169411487
4-(3-ethyl-5-methoxyphenyl)-1-methylpyrazole
CID 170591109
4,6-dimethyl-5-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]pyridin-2-amine
CID 90402691
1,4-dimethyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 171635530
4,4-difluoro-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]cyclohexane-1-carboxamide
CID 138591258
4-amino-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]cyclohexane-1-carboxamide
CID 138587611

Frequently Asked Questions

What is the IUPAC name of ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
The IUPAC name of ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline (CID 145409460) is ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline.
What is the SMILES notation for ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
The canonical SMILES for ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline is CC.CCc1cc(C)c2cnc(-c3cnn(C)c3)cc2c1.
What is the InChIKey of ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
The InChIKey is LIDXTYFYAIDUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3.C2H6/c1-4-12-5-11(2)15-9-17-16(7-13(15)6-12)14-8-18-19(3)10-14;1-2/h5-10H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline?
ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline has a molecular weight of 281.40 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyl-8-methyl-3-(1-methylpyrazol-4-yl)isoquinoline is sourced from PubChem (CID 145409460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).