3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole

C19H23F3N2 — CID 2823342

IUPAC3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)c1cc(-c2cc(C(F)(F)F)[nH]n2)c2c(c1)C(C)(C)CC2
InChIInChI=1S/C19H23F3N2/c1-17(2,3)11-8-13(12-6-7-18(4,5)14(12)9-11)15-10-16(24-23-15)19(20,21)22/h8-10H,6-7H2,1-5H3,(H,23,24)
InChIKeyJXYDPVVIKXTQIS-UHFFFAOYSA-N
MW336.40 g/mol
LogP5.62
Rot. Bonds1

About 3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole

3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 2823342) has the molecular formula C19H23F3N2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID2823342
Molecular FormulaC19H23F3N2
Molecular Weight336.40 g/mol
Exact Mass336.18
IUPAC Name3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)(C)c1cc(-c2cc(C(F)(F)F)[nH]n2)c2c(c1)C(C)(C)CC2
InChIInChI=1S/C19H23F3N2/c1-17(2,3)11-8-13(12-6-7-18(4,5)14(12)9-11)15-10-16(24-23-15)19(20,21)22/h8-10H,6-7H2,1-5H3,(H,23,24)
InChIKeyJXYDPVVIKXTQIS-UHFFFAOYSA-N
XLogP5.62
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.40
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole (CID 2823342) is 3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole is CC(C)(C)c1cc(-c2cc(C(F)(F)F)[nH]n2)c2c(c1)C(C)(C)CC2.
What is the InChIKey of 3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is JXYDPVVIKXTQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2/c1-17(2,3)11-8-13(12-6-7-18(4,5)14(12)9-11)15-10-16(24-23-15)19(20,21)22/h8-10H,6-7H2,1-5H3,(H,23,24).
What are the key properties of 3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole?
3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 336.40 g/mol, XLogP of 5.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 2823342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).