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5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole

C31H40N6 — CID 158800089

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole
SMILESCn1cc(-c2nn(C)c3ccc(C(C)(C)C)cc23)cn1.Cn1nc(C2CC2)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C16H20N4.C15H20N2/c1-16(2,3)12-6-7-14-13(8-12)15(18-20(14)5)11-9-17-19(4)10-11;1-15(2,3)11-7-8-13-12(9-11)14(10-5-6-10)16-17(13)4/h6-10H,1-5H3;7-10H,5-6H2,1-4H3
InChIKeyITJIZTRTXZVXNU-UHFFFAOYSA-N
MW496.70 g/mol
LogP7.02
Rot. Bonds2

About 5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole

5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole (PubChem CID 158800089) has the molecular formula C31H40N6 and a molecular weight of 496.70 g/mol. Its IUPAC name is 5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole.

Molecular Properties

Compound Name5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole
PubChem CID158800089
Molecular FormulaC31H40N6
Molecular Weight496.70 g/mol
Exact Mass496.33
IUPAC Name5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole
SMILESCn1cc(-c2nn(C)c3ccc(C(C)(C)C)cc23)cn1.Cn1nc(C2CC2)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C16H20N4.C15H20N2/c1-16(2,3)12-6-7-14-13(8-12)15(18-20(14)5)11-9-17-19(4)10-11;1-15(2,3)11-7-8-13-12(9-11)14(10-5-6-10)16-17(13)4/h6-10H,1-5H3;7-10H,5-6H2,1-4H3
InChIKeyITJIZTRTXZVXNU-UHFFFAOYSA-N
XLogP7.02
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.70
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole?
The IUPAC name of 5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole (CID 158800089) is 5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole.
What is the SMILES notation for 5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole?
The canonical SMILES for 5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole is Cn1cc(-c2nn(C)c3ccc(C(C)(C)C)cc23)cn1.Cn1nc(C2CC2)c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole?
The InChIKey is ITJIZTRTXZVXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4.C15H20N2/c1-16(2,3)12-6-7-14-13(8-12)15(18-20(14)5)11-9-17-19(4)10-11;1-15(2,3)11-7-8-13-12(9-11)14(10-5-6-10)16-17(13)4/h6-10H,1-5H3;7-10H,5-6H2,1-4H3.
What are the key properties of 5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole?
5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole has a molecular weight of 496.70 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole is sourced from PubChem (CID 158800089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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