8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole

C124H138ClN21 — CID 164954643

IUPAC8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole
SMILESCCc1cc(C(C)(C)C)c2cnc(-c3cnn(C)c3)cc2c1.Cc1c(-c2cnn(C)c2)ncc2c(C(C)(C)C)cccc12.Cn1cc(-c2cc3cc(Cl)cc(C(C)(C)C)c3cn2)cn1.Cn1cc(-c2cc3cccc(C(C)(C)C)c3cn2)cn1.Cn1cc(-c2ccc3c(C(C)(C)C)cccc3c2)cn1.Cn1cc(-c2ccc3c(C(C)(C)C)cccc3n2)cn1.Cn1cc(-c2ncc3c(C(C)(C)C)cccc3c2C#N)cn1
InChIInChI=1S/C19H23N3.C18H18N4.C18H21N3.C18H20N2.C17H18ClN3.2C17H19N3/c1-6-13-7-14-9-18(15-10-21-22(5)12-15)20-11-16(14)17(8-13)19(2,3)4;1-18(2,3)16-7-5-6-13-14(8-19)17(20-10-15(13)16)12-9-21-22(4)11-12;1-12-14-7-6-8-16(18(2,3)4)15(14)10-19-17(12)13-9-20-21(5)11-13;1-18(2,3)17-7-5-6-14-10-13(8-9-16(14)17)15-11-19-20(4)12-15;1-17(2,3)15-7-13(18)5-11-6-16(19-9-14(11)15)12-8-20-21(4)10-12;1-17(2,3)15-7-5-6-12-8-16(18-10-14(12)15)13-9-19-20(4)11-13;1-17(2,3)14-6-5-7-16-13(14)8-9-15(19-16)12-10-18-20(4)11-12/h7-12H,6H2,1-5H3;5-7,9-11H,1-4H3;6-11H,1-5H3;5-12H,1-4H3;5-10H,1-4H3;2*5-11H,1-4H3
InChIKeyAZWPDGVVIAWWLD-UHFFFAOYSA-N
MW1958.07 g/mol
LogP29.53
Rot. Bonds8

About 8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole

8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole (PubChem CID 164954643) has the molecular formula C124H138ClN21 and a molecular weight of 1958.07 g/mol. Its IUPAC name is 8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole.

Molecular Properties

Compound Name8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole
PubChem CID164954643
Molecular FormulaC124H138ClN21
Molecular Weight1958.07 g/mol
Exact Mass1956.11
IUPAC Name8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole
SMILESCCc1cc(C(C)(C)C)c2cnc(-c3cnn(C)c3)cc2c1.Cc1c(-c2cnn(C)c2)ncc2c(C(C)(C)C)cccc12.Cn1cc(-c2cc3cc(Cl)cc(C(C)(C)C)c3cn2)cn1.Cn1cc(-c2cc3cccc(C(C)(C)C)c3cn2)cn1.Cn1cc(-c2ccc3c(C(C)(C)C)cccc3c2)cn1.Cn1cc(-c2ccc3c(C(C)(C)C)cccc3n2)cn1.Cn1cc(-c2ncc3c(C(C)(C)C)cccc3c2C#N)cn1
InChIInChI=1S/C19H23N3.C18H18N4.C18H21N3.C18H20N2.C17H18ClN3.2C17H19N3/c1-6-13-7-14-9-18(15-10-21-22(5)12-15)20-11-16(14)17(8-13)19(2,3)4;1-18(2,3)16-7-5-6-13-14(8-19)17(20-10-15(13)16)12-9-21-22(4)11-12;1-12-14-7-6-8-16(18(2,3)4)15(14)10-19-17(12)13-9-20-21(5)11-13;1-18(2,3)17-7-5-6-14-10-13(8-9-16(14)17)15-11-19-20(4)12-15;1-17(2,3)15-7-13(18)5-11-6-16(19-9-14(11)15)12-8-20-21(4)10-12;1-17(2,3)15-7-5-6-12-8-16(18-10-14(12)15)13-9-19-20(4)11-13;1-17(2,3)14-6-5-7-16-13(14)8-9-15(19-16)12-10-18-20(4)11-12/h7-12H,6H2,1-5H3;5-7,9-11H,1-4H3;6-11H,1-5H3;5-12H,1-4H3;5-10H,1-4H3;2*5-11H,1-4H3
InChIKeyAZWPDGVVIAWWLD-UHFFFAOYSA-N
XLogP29.53
TPSA225.87 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms146
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001958.07
LogP ≤ 529.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole?
The IUPAC name of 8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole (CID 164954643) is 8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole.
What is the SMILES notation for 8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole?
The canonical SMILES for 8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole is CCc1cc(C(C)(C)C)c2cnc(-c3cnn(C)c3)cc2c1.Cc1c(-c2cnn(C)c2)ncc2c(C(C)(C)C)cccc12.Cn1cc(-c2cc3cc(Cl)cc(C(C)(C)C)c3cn2)cn1.Cn1cc(-c2cc3cccc(C(C)(C)C)c3cn2)cn1.Cn1cc(-c2ccc3c(C(C)(C)C)cccc3c2)cn1.Cn1cc(-c2ccc3c(C(C)(C)C)cccc3n2)cn1.Cn1cc(-c2ncc3c(C(C)(C)C)cccc3c2C#N)cn1.
What is the InChIKey of 8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole?
The InChIKey is AZWPDGVVIAWWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3.C18H18N4.C18H21N3.C18H20N2.C17H18ClN3.2C17H19N3/c1-6-13-7-14-9-18(15-10-21-22(5)12-15)20-11-16(14)17(8-13)19(2,3)4;1-18(2,3)16-7-5-6-13-14(8-19)17(20-10-15(13)16)12-9-21-22(4)11-12;1-12-14-7-6-8-16(18(2,3)4)15(14)10-19-17(12)13-9-20-21(5)11-13;1-18(2,3)17-7-5-6-14-10-13(8-9-16(14)17)15-11-19-20(4)12-15;1-17(2,3)15-7-13(18)5-11-6-16(19-9-14(11)15)12-8-20-21(4)10-12;1-17(2,3)15-7-5-6-12-8-16(18-10-14(12)15)13-9-19-20(4)11-13;1-17(2,3)14-6-5-7-16-13(14)8-9-15(19-16)12-10-18-20(4)11-12/h7-12H,6H2,1-5H3;5-7,9-11H,1-4H3;6-11H,1-5H3;5-12H,1-4H3;5-10H,1-4H3;2*5-11H,1-4H3.
What are the key properties of 8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole?
8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole has a molecular weight of 1958.07 g/mol, XLogP of 29.53, 8 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-chloro-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-6-ethyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-4-methyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline;8-tert-butyl-3-(1-methylpyrazol-4-yl)isoquinoline-4-carbonitrile;5-tert-butyl-2-(1-methylpyrazol-4-yl)quinoline;4-(5-tert-butylnaphthalen-2-yl)-1-methylpyrazole is sourced from PubChem (CID 164954643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).