1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

C14H21F3N2 — CID 123220650

IUPAC1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILESCCC(C)CCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C14H21F3N2/c1-3-10(2)8-9-19-12-7-5-4-6-11(12)13(18-19)14(15,16)17/h10H,3-9H2,1-2H3
InChIKeyQKYMNIAICDINGE-UHFFFAOYSA-N
MW274.33 g/mol
LogP4.22
Rot. Bonds4

About 1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 123220650) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
PubChem CID123220650
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILESCCC(C)CCn1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C14H21F3N2/c1-3-10(2)8-9-19-12-7-5-4-6-11(12)13(18-19)14(15,16)17/h10H,3-9H2,1-2H3
InChIKeyQKYMNIAICDINGE-UHFFFAOYSA-N
XLogP4.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (CID 123220650) is 1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is CCC(C)CCn1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is QKYMNIAICDINGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c1-3-10(2)8-9-19-12-7-5-4-6-11(12)13(18-19)14(15,16)17/h10H,3-9H2,1-2H3.
What are the key properties of 1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 274.33 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpentyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 123220650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).