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

C19H21F2N5O — CID 120860768

IUPAC1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCC(C)(C)n1cc(-c2nc(C3(N)CCC3)no2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C19H21F2N5O/c1-18(2,3)26-10-13(15(24-26)12-6-5-11(20)9-14(12)21)16-23-17(25-27-16)19(22)7-4-8-19/h5-6,9-10H,4,7-8,22H2,1-3H3
InChIKeyHLYHDZMCTJOKFK-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.97
Rot. Bonds3

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

1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (PubChem CID 120860768) has the molecular formula C19H21F2N5O and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
PubChem CID120860768
Molecular FormulaC19H21F2N5O
Molecular Weight373.41 g/mol
Exact Mass373.17
IUPAC Name1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
SMILESCC(C)(C)n1cc(-c2nc(C3(N)CCC3)no2)c(-c2ccc(F)cc2F)n1
InChIInChI=1S/C19H21F2N5O/c1-18(2,3)26-10-13(15(24-26)12-6-5-11(20)9-14(12)21)16-23-17(25-27-16)19(22)7-4-8-19/h5-6,9-10H,4,7-8,22H2,1-3H3
InChIKeyHLYHDZMCTJOKFK-UHFFFAOYSA-N
XLogP3.97
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61354112
1-[5-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862714
1-[5-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61351714
1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859978
1-[5-(2-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850187
1-[5-(2-fluoro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860029
1-[5-[3-(2,4-dimethylphenyl)-1-phenylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864388
1-[5-(2,4-dichloro-5-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862076
1-[5-[2-(difluoromethoxy)-4-fluorophenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120851776
1-[5-(1-tert-butylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120854261
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860206
1-[5-[4-(4-fluorophenyl)-1H-pyrrol-3-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 137096074

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine (CID 120860768) is 1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is CC(C)(C)n1cc(-c2nc(C3(N)CCC3)no2)c(-c2ccc(F)cc2F)n1.
What is the InChIKey of 1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
The InChIKey is HLYHDZMCTJOKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O/c1-18(2,3)26-10-13(15(24-26)12-6-5-11(20)9-14(12)21)16-23-17(25-27-16)19(22)7-4-8-19/h5-6,9-10H,4,7-8,22H2,1-3H3.
What are the key properties of 1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine?
1-[5-[1-tert-butyl-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine has a molecular weight of 373.41 g/mol, XLogP of 3.97, 3 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-3-(2,4-difluorophenyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 120860768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).