1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C14H19ClF3N5O — CID 120864353

IUPAC1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCC(C)(C)n1ncc(-c2nc(C3(N)CCC3)no2)c1C(F)(F)F.Cl
InChIInChI=1S/C14H18F3N5O.ClH/c1-12(2,3)22-9(14(15,16)17)8(7-19-22)10-20-11(21-23-10)13(18)5-4-6-13;/h7H,4-6,18H2,1-3H3;1H
InChIKeyKCIHUZLKKZMMFR-UHFFFAOYSA-N
MW365.79 g/mol
LogP3.47
Rot. Bonds2

About 1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120864353) has the molecular formula C14H19ClF3N5O and a molecular weight of 365.79 g/mol. Its IUPAC name is 1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120864353
Molecular FormulaC14H19ClF3N5O
Molecular Weight365.79 g/mol
Exact Mass365.12
IUPAC Name1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCC(C)(C)n1ncc(-c2nc(C3(N)CCC3)no2)c1C(F)(F)F.Cl
InChIInChI=1S/C14H18F3N5O.ClH/c1-12(2,3)22-9(14(15,16)17)8(7-19-22)10-20-11(21-23-10)13(18)5-4-6-13;/h7H,4-6,18H2,1-3H3;1H
InChIKeyKCIHUZLKKZMMFR-UHFFFAOYSA-N
XLogP3.47
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-(Difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 75391272
3-[(2S)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole
CID 97345758
3-Methyl-5-(3-methyl-1-propan-2-ylpyrazol-4-yl)-1,2,4-oxadiazole
CID 137956006
(5S)-5-[5-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]piperidin-2-one
CID 164629882
5-[1-Cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
CID 141290031
5-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazole
CID 155681871
1-tert-butyl-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 47080371
Ethyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 56792044
Ethyl 5-(difluoromethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrazole-4-carboxylate
CID 72013557
N-[2-[5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]propan-2-yl]acetamide
CID 75391271
3-(Azepan-2-yl)-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole
CID 75475196
3-[(2R)-azepan-2-yl]-5-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-1,2,4-oxadiazole
CID 97345759

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120864353) is 1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is CC(C)(C)n1ncc(-c2nc(C3(N)CCC3)no2)c1C(F)(F)F.Cl.
What is the InChIKey of 1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is KCIHUZLKKZMMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N5O.ClH/c1-12(2,3)22-9(14(15,16)17)8(7-19-22)10-20-11(21-23-10)13(18)5-4-6-13;/h7H,4-6,18H2,1-3H3;1H.
What are the key properties of 1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 365.79 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-tert-butyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120864353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).