1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline

C23H25N5 — CID 156661662

IUPAC1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline
SMILESCC(C)(C)c1cc(-c2nc(-c3n[nH]c4c3CCCC4)cc3ccccc23)n[nH]1
InChIInChI=1S/C23H25N5/c1-23(2,3)20-13-19(26-27-20)21-15-9-5-4-8-14(15)12-18(24-21)22-16-10-6-7-11-17(16)25-28-22/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyLAVULSDTWSXGLB-UHFFFAOYSA-N
MW371.49 g/mol
LogP5.19
Rot. Bonds2

About 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline

1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline (PubChem CID 156661662) has the molecular formula C23H25N5 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline.

Molecular Properties

Compound Name1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline
PubChem CID156661662
Molecular FormulaC23H25N5
Molecular Weight371.49 g/mol
Exact Mass371.21
IUPAC Name1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline
SMILESCC(C)(C)c1cc(-c2nc(-c3n[nH]c4c3CCCC4)cc3ccccc23)n[nH]1
InChIInChI=1S/C23H25N5/c1-23(2,3)20-13-19(26-27-20)21-15-9-5-4-8-14(15)12-18(24-21)22-16-10-6-7-11-17(16)25-28-22/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyLAVULSDTWSXGLB-UHFFFAOYSA-N
XLogP5.19
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis(5-tert-butyl-1H-pyrazol-3-yl)-2,6-naphthyridine
CID 156661505
3-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazole
CID 117061879
1,3-bis(3-tert-butylpyrazol-1-id-5-yl)isoquinoline;1,3-bis(5-tert-butyl-1H-pyrazol-3-yl)isoquinoline;bis(4-tert-butylpyridine);platinum(2+)
CID 158649748
3-pyrimidin-2-yl-4,5,6,7-tetrahydro-1H-indazole
CID 123838523
3-[6-(4,5,6,7-tetrahydro-1H-indazol-3-yl)pyrazin-2-yl]-4,5,6,7-tetrahydro-1H-indazole
CID 156661602
3-(naphthalen-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 71495985
3-[2-(5-tert-butyl-1H-pyrazol-3-yl)pyrimidin-4-yl]-7,7-dimethyl-1,4,5,6-tetrahydroindazole
CID 156661713
2-(5-tert-butyl-1H-pyrazol-3-yl)-6-[2-[6-(5-tert-butyl-1H-pyrazol-3-yl)-2-pyridinyl]phenyl]pyridine
CID 159840695
N-(naphthalen-1-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112820541
2-(1H-indol-2-yl)-9-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene
CID 141447112
4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6404081
3-(4-bromophenyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
CID 169337120

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline?
The IUPAC name of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline (CID 156661662) is 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline.
What is the SMILES notation for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline?
The canonical SMILES for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline is CC(C)(C)c1cc(-c2nc(-c3n[nH]c4c3CCCC4)cc3ccccc23)n[nH]1.
What is the InChIKey of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline?
The InChIKey is LAVULSDTWSXGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5/c1-23(2,3)20-13-19(26-27-20)21-15-9-5-4-8-14(15)12-18(24-21)22-16-10-6-7-11-17(16)25-28-22/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline?
1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline has a molecular weight of 371.49 g/mol, XLogP of 5.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1H-pyrazol-3-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)isoquinoline is sourced from PubChem (CID 156661662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).