4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

C16H25F3N2 — CID 90162258

IUPAC4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILESCCC(C)(C)C1CCCc2c1c(C(F)(F)F)nn2C(C)C
InChIInChI=1S/C16H25F3N2/c1-6-15(4,5)11-8-7-9-12-13(11)14(16(17,18)19)20-21(12)10(2)3/h10-11H,6-9H2,1-5H3
InChIKeyWUJZLYMMHKRZSE-UHFFFAOYSA-N
MW302.38 g/mol
LogP5.34
Rot. Bonds3

About 4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 90162258) has the molecular formula C16H25F3N2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
PubChem CID90162258
Molecular FormulaC16H25F3N2
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC Name4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILESCCC(C)(C)C1CCCc2c1c(C(F)(F)F)nn2C(C)C
InChIInChI=1S/C16H25F3N2/c1-6-15(4,5)11-8-7-9-12-13(11)14(16(17,18)19)20-21(12)10(2)3/h10-11H,6-9H2,1-5H3
InChIKeyWUJZLYMMHKRZSE-UHFFFAOYSA-N
XLogP5.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.38
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (CID 90162258) is 4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is CCC(C)(C)C1CCCc2c1c(C(F)(F)F)nn2C(C)C.
What is the InChIKey of 4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is WUJZLYMMHKRZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2/c1-6-15(4,5)11-8-7-9-12-13(11)14(16(17,18)19)20-21(12)10(2)3/h10-11H,6-9H2,1-5H3.
What are the key properties of 4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 302.38 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 90162258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).