1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene

C40H58F3N5O2S3 — CID 159080378

IUPAC1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
SMILESCC(C)c1ccc(F)s1.CC(C)c1ccn(C(F)F)n1.CC(C)c1ccno1.CC(C)c1ccsc1.CC(C)c1nccs1.Cc1cc(C(C)C)on1
InChIInChI=1S/C7H10F2N2.C7H9FS.C7H11NO.C7H10S.C6H9NO.C6H9NS/c1-5(2)6-3-4-11(10-6)7(8)9;1-5(2)6-3-4-7(8)9-6;1-5(2)7-4-6(3)8-9-7;1-6(2)7-3-4-8-5-7;1-5(2)6-3-4-7-8-6;1-5(2)6-7-3-4-8-6/h3-5,7H,1-2H3;3-5H,1-2H3;4-5H,1-3H3;3-6H,1-2H3;2*3-5H,1-2H3
InChIKeyKATYQCYZTVFADA-UHFFFAOYSA-N
MW794.13 g/mol
LogP14.45
Rot. Bonds7

About 1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene

1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene (PubChem CID 159080378) has the molecular formula C40H58F3N5O2S3 and a molecular weight of 794.13 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene.

Molecular Properties

Compound Name1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
PubChem CID159080378
Molecular FormulaC40H58F3N5O2S3
Molecular Weight794.13 g/mol
Exact Mass793.37
IUPAC Name1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene
SMILESCC(C)c1ccc(F)s1.CC(C)c1ccn(C(F)F)n1.CC(C)c1ccno1.CC(C)c1ccsc1.CC(C)c1nccs1.Cc1cc(C(C)C)on1
InChIInChI=1S/C7H10F2N2.C7H9FS.C7H11NO.C7H10S.C6H9NO.C6H9NS/c1-5(2)6-3-4-11(10-6)7(8)9;1-5(2)6-3-4-7(8)9-6;1-5(2)7-4-6(3)8-9-7;1-6(2)7-3-4-8-5-7;1-5(2)6-3-4-7-8-6;1-5(2)6-7-3-4-8-6/h3-5,7H,1-2H3;3-5H,1-2H3;4-5H,1-3H3;3-6H,1-2H3;2*3-5H,1-2H3
InChIKeyKATYQCYZTVFADA-UHFFFAOYSA-N
XLogP14.45
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.13
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene with MolForge

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Related Compounds

CID 159856987
CID 159856987
CID 161678866
CID 161678866
2-[5-[1-[(2E,4E)-5-fluorohepta-2,4,6-trien-3-yl]-5-(trifluoromethyl)pyrazol-4-yl]-1,2-oxazol-4-yl]-1,3-thiazol-4-ol
CID 144419827
3,5-dimethyl-4-({3-[3-(1,3-thiazol-2-yl)phenyl]-1H-pyrazol-1-yl}methyl)isoxazole
CID 29210779
5-tert-butyl-3-ethenyl-1H-pyrazole;bis(4-tert-butyl-5-ethenyl-2H-pyrrole);5-tert-butyl-2-ethenyl-3H-pyrrole;5-tert-butyl-3-methyl-1,2-oxazole;4-tert-butyl-2-methyl-1,3-thiazole;4-tert-butyl-3-methyl-1,2-thiazole;5-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-3-methyl-1,2-thiazole
CID 157365856
Bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;2-tert-butyl-3-methylthiophene;3-tert-butyl-2-methylthiophene;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane
CID 157494244
3-tert-butyl-1,2-oxazole;4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;2-tert-butylthiophene;3-tert-butylthiophene
CID 157847250
3,4-Difluoro-1-methylpyrrole;3,5-dimethyl-1,2-oxazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;1-methylpyrazole;1-methylpyrrole;3-methyl-1,2-thiazole;1,2,4-trimethylpyrrole;1,2,5-trimethylpyrrole
CID 157991513
3,5-di(propan-2-yl)-1,2-oxazole;1-fluoro-4-propan-2-ylbenzene;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1H-pyrazole;4-methyl-5-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-thiazole
CID 158343887
bis(1,3-dimethyl-5-propan-2-ylpyrazole);3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;1-methyl-3-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1H-pyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1H-pyrazole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 158477238
5-Tert-butylcyclohex-2-en-1-one;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole
CID 158524691
methane;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;4-methyl-2-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1H-pyrazole;2-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole
CID 158621478

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene?
The IUPAC name of 1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene (CID 159080378) is 1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene.
What is the SMILES notation for 1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene?
The canonical SMILES for 1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene is CC(C)c1ccc(F)s1.CC(C)c1ccn(C(F)F)n1.CC(C)c1ccno1.CC(C)c1ccsc1.CC(C)c1nccs1.Cc1cc(C(C)C)on1.
What is the InChIKey of 1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene?
The InChIKey is KATYQCYZTVFADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N2.C7H9FS.C7H11NO.C7H10S.C6H9NO.C6H9NS/c1-5(2)6-3-4-11(10-6)7(8)9;1-5(2)6-3-4-7(8)9-6;1-5(2)7-4-6(3)8-9-7;1-6(2)7-3-4-8-5-7;1-5(2)6-3-4-7-8-6;1-5(2)6-7-3-4-8-6/h3-5,7H,1-2H3;3-5H,1-2H3;4-5H,1-3H3;3-6H,1-2H3;2*3-5H,1-2H3.
What are the key properties of 1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene?
1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene has a molecular weight of 794.13 g/mol, XLogP of 14.45, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-propan-2-ylpyrazole;2-fluoro-5-propan-2-ylthiophene;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;2-propan-2-yl-1,3-thiazole;3-propan-2-ylthiophene is sourced from PubChem (CID 159080378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).