3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole

C29H47N5OS — CID 159304657

IUPAC3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole
SMILESCC(C)C1=NCC=C1.CC(C)c1ccnn1C.Cc1cc(C(C)C)sn1.Cc1noc(C(C)C)c1C
InChIInChI=1S/C8H13NO.C7H12N2.C7H11NS.C7H11N/c1-5(2)8-6(3)7(4)9-10-8;1-6(2)7-4-5-8-9(7)3;1-5(2)7-4-6(3)8-9-7;1-6(2)7-4-3-5-8-7/h5H,1-4H3;4-6H,1-3H3;4-5H,1-3H3;3-4,6H,5H2,1-2H3
InChIKeyLBTPASFWRWCMKG-UHFFFAOYSA-N
MW513.80 g/mol
LogP8.19
Rot. Bonds4

About 3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole

3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole (PubChem CID 159304657) has the molecular formula C29H47N5OS and a molecular weight of 513.80 g/mol. Its IUPAC name is 3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole.

Molecular Properties

Compound Name3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole
PubChem CID159304657
Molecular FormulaC29H47N5OS
Molecular Weight513.80 g/mol
Exact Mass513.35
IUPAC Name3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole
SMILESCC(C)C1=NCC=C1.CC(C)c1ccnn1C.Cc1cc(C(C)C)sn1.Cc1noc(C(C)C)c1C
InChIInChI=1S/C8H13NO.C7H12N2.C7H11NS.C7H11N/c1-5(2)8-6(3)7(4)9-10-8;1-6(2)7-4-5-8-9(7)3;1-5(2)7-4-6(3)8-9-7;1-6(2)7-4-3-5-8-7/h5H,1-4H3;4-6H,1-3H3;4-5H,1-3H3;3-4,6H,5H2,1-2H3
InChIKeyLBTPASFWRWCMKG-UHFFFAOYSA-N
XLogP8.19
TPSA69.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.80
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole with MolForge

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Launch Full Analysis

Related Compounds

1,3-Dimethyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole
CID 157987809
3,4-Dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-1,2-oxazole
CID 158327591
3,5-Dimethyl-4-propan-2-yl-1,2-oxazole;1,4-dimethyl-5-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole
CID 159482893
3,5-Dimethyl-4-propan-2-yl-1,2-oxazole;1,3-dimethyl-4-propan-2-ylpyrazole;1,3,5-trimethyl-4-propan-2-ylpyrazole
CID 160337394
3,5-Dimethyl-1,2-oxazole;4,5-dimethyl-1,2-oxazole;3,4-dimethyl-1,2-thiazole;bis(3,5-dimethyl-1,2-thiazole);4,5-dimethyl-1,2-thiazole;5-methyl-1,2-oxazole;1-methylpyrazole;3-methyl-1,2-thiazole;4-methyl-1,2-thiazole;5-methyl-1,2-thiazole
CID 161430543
Bis(5-tert-butyl-3-methyl-1,2-oxazole);4-tert-butyl-1-methylpyrazole;3,3-dimethylbut-1-ene;3,3-dimethylbut-1-yne;methane
CID 161480097
5-Tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-5-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-3-methyl-1,2-thiazole
CID 161981713
3,5-Dimethyl-4-[[4-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 51104346
4-[(3-Cyclopentylpyrazol-1-yl)methyl]-3-methyl-5-propan-2-yl-1,2-oxazole
CID 167816668

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole?
The IUPAC name of 3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole (CID 159304657) is 3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole.
What is the SMILES notation for 3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole?
The canonical SMILES for 3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole is CC(C)C1=NCC=C1.CC(C)c1ccnn1C.Cc1cc(C(C)C)sn1.Cc1noc(C(C)C)c1C.
What is the InChIKey of 3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole?
The InChIKey is LBTPASFWRWCMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO.C7H12N2.C7H11NS.C7H11N/c1-5(2)8-6(3)7(4)9-10-8;1-6(2)7-4-5-8-9(7)3;1-5(2)7-4-6(3)8-9-7;1-6(2)7-4-3-5-8-7/h5H,1-4H3;4-6H,1-3H3;4-5H,1-3H3;3-4,6H,5H2,1-2H3.
What are the key properties of 3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole?
3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole has a molecular weight of 513.80 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-propan-2-yl-1,2-oxazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;5-propan-2-yl-2H-pyrrole is sourced from PubChem (CID 159304657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).