2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole

C9H9F3N4O — CID 169166310

IUPAC2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole
SMILESCC(C)c1nnc(-c2cnn(C(F)(F)F)c2)o1
InChIInChI=1S/C9H9F3N4O/c1-5(2)7-14-15-8(17-7)6-3-13-16(4-6)9(10,11)12/h3-5H,1-2H3
InChIKeyMTKDZVJOSHPSKD-UHFFFAOYSA-N
MW246.19 g/mol
LogP2.53
Rot. Bonds2

About 2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole

2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole (PubChem CID 169166310) has the molecular formula C9H9F3N4O and a molecular weight of 246.19 g/mol. Its IUPAC name is 2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole
PubChem CID169166310
Molecular FormulaC9H9F3N4O
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC Name2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole
SMILESCC(C)c1nnc(-c2cnn(C(F)(F)F)c2)o1
InChIInChI=1S/C9H9F3N4O/c1-5(2)7-14-15-8(17-7)6-3-13-16(4-6)9(10,11)12/h3-5H,1-2H3
InChIKeyMTKDZVJOSHPSKD-UHFFFAOYSA-N
XLogP2.53
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole (CID 169166310) is 2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole is CC(C)c1nnc(-c2cnn(C(F)(F)F)c2)o1.
What is the InChIKey of 2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole?
The InChIKey is MTKDZVJOSHPSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O/c1-5(2)7-14-15-8(17-7)6-3-13-16(4-6)9(10,11)12/h3-5H,1-2H3.
What are the key properties of 2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole?
2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole has a molecular weight of 246.19 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-[1-(trifluoromethyl)pyrazol-4-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 169166310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).