1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole

C48H83N13O — CID 162127724

IUPAC1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole
SMILESC.CC(C)c1ccc[nH]1.CC(C)c1ccn(C)n1.CC(C)c1ccnn1C.CC(C)c1cnc[nH]1.CC(C)c1ncc[nH]1.Cc1cc(C(C)C)n(C)n1.Cc1nnc(C(C)C)o1
InChIInChI=1S/C8H14N2.2C7H12N2.C7H11N.C6H10N2O.2C6H10N2.CH4/c1-6(2)8-5-7(3)9-10(8)4;1-6(2)7-4-5-9(3)8-7;1-6(2)7-4-5-8-9(7)3;1-6(2)7-4-3-5-8-7;1-4(2)6-8-7-5(3)9-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;/h5-6H,1-4H3;2*4-6H,1-3H3;3-6,8H,1-2H3;4H,1-3H3;2*3-5H,1-2H3,(H,7,8);1H4
InChIKeyZIGKSPTXDLHXJQ-UHFFFAOYSA-N
MW858.28 g/mol
LogP12.28
Rot. Bonds7

About 1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole

1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole (PubChem CID 162127724) has the molecular formula C48H83N13O and a molecular weight of 858.28 g/mol. Its IUPAC name is 1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole.

Molecular Properties

Compound Name1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole
PubChem CID162127724
Molecular FormulaC48H83N13O
Molecular Weight858.28 g/mol
Exact Mass857.68
IUPAC Name1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole
SMILESC.CC(C)c1ccc[nH]1.CC(C)c1ccn(C)n1.CC(C)c1ccnn1C.CC(C)c1cnc[nH]1.CC(C)c1ncc[nH]1.Cc1cc(C(C)C)n(C)n1.Cc1nnc(C(C)C)o1
InChIInChI=1S/C8H14N2.2C7H12N2.C7H11N.C6H10N2O.2C6H10N2.CH4/c1-6(2)8-5-7(3)9-10(8)4;1-6(2)7-4-5-9(3)8-7;1-6(2)7-4-5-8-9(7)3;1-6(2)7-4-3-5-8-7;1-4(2)6-8-7-5(3)9-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;/h5-6H,1-4H3;2*4-6H,1-3H3;3-6,8H,1-2H3;4H,1-3H3;2*3-5H,1-2H3,(H,7,8);1H4
InChIKeyZIGKSPTXDLHXJQ-UHFFFAOYSA-N
XLogP12.28
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.28
LogP ≤ 512.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole?
The IUPAC name of 1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole (CID 162127724) is 1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole.
What is the SMILES notation for 1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole?
The canonical SMILES for 1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole is C.CC(C)c1ccc[nH]1.CC(C)c1ccn(C)n1.CC(C)c1ccnn1C.CC(C)c1cnc[nH]1.CC(C)c1ncc[nH]1.Cc1cc(C(C)C)n(C)n1.Cc1nnc(C(C)C)o1.
What is the InChIKey of 1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole?
The InChIKey is ZIGKSPTXDLHXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.2C7H12N2.C7H11N.C6H10N2O.2C6H10N2.CH4/c1-6(2)8-5-7(3)9-10(8)4;1-6(2)7-4-5-9(3)8-7;1-6(2)7-4-5-8-9(7)3;1-6(2)7-4-3-5-8-7;1-4(2)6-8-7-5(3)9-6;1-5(2)6-3-7-4-8-6;1-5(2)6-7-3-4-8-6;/h5-6H,1-4H3;2*4-6H,1-3H3;3-6,8H,1-2H3;4H,1-3H3;2*3-5H,1-2H3,(H,7,8);1H4.
What are the key properties of 1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole?
1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole has a molecular weight of 858.28 g/mol, XLogP of 12.28, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-propan-2-ylpyrazole;methane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yl-1H-imidazole;5-propan-2-yl-1H-imidazole;2-propan-2-yl-1H-pyrrole is sourced from PubChem (CID 162127724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).