cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine

C51H74N6O — CID 165041347

IUPACcumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine
SMILESCC(C)c1cccc2ccoc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1ccn(C)n1.Cc1nn(C)cc1C(C)C
InChIInChI=1S/C11H12O.C9H12.C8H14N2.C8H13N.C8H11N.C7H12N2/c1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-8(2)9-6-4-3-5-7-9;1-6(2)8-5-10(4)9-7(8)3;1-7(2)8-5-4-6-9(8)3;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-5-9(3)8-7/h3-8H,1-2H3;3-8H,1-2H3;5-6H,1-4H3;4-7H,1-3H3;3-7H,1-2H3;4-6H,1-3H3
InChIKeyOEGRFLSTRYRZBP-UHFFFAOYSA-N
MW787.19 g/mol
LogP14.12
Rot. Bonds6

About cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine

cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine (PubChem CID 165041347) has the molecular formula C51H74N6O and a molecular weight of 787.19 g/mol. Its IUPAC name is cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine.

Molecular Properties

Compound Namecumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine
PubChem CID165041347
Molecular FormulaC51H74N6O
Molecular Weight787.19 g/mol
Exact Mass786.59
IUPAC Namecumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine
SMILESCC(C)c1cccc2ccoc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1ccn(C)n1.Cc1nn(C)cc1C(C)C
InChIInChI=1S/C11H12O.C9H12.C8H14N2.C8H13N.C8H11N.C7H12N2/c1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-8(2)9-6-4-3-5-7-9;1-6(2)8-5-10(4)9-7(8)3;1-7(2)8-5-4-6-9(8)3;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-5-9(3)8-7/h3-8H,1-2H3;3-8H,1-2H3;5-6H,1-4H3;4-7H,1-3H3;3-7H,1-2H3;4-6H,1-3H3
InChIKeyOEGRFLSTRYRZBP-UHFFFAOYSA-N
XLogP14.12
TPSA66.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.19
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine with MolForge

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Related Compounds

cumene;ethane;2-propan-2-ylpyridine
CID 160627938
cumene;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-propan-2-ylpyridine
CID 159792908
(1S)-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-phenylethanamine
CID 81351580
(1,3-dimethylpyrazol-4-yl)-(4-phenylphenyl)methanamine
CID 102803820
cumene;ethane;2-propan-2-ylpyridine;3-propan-2-ylpyridine
CID 159528038
ethane;2-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 159031608
1-tert-butyl-4-methylpiperazin-2-one;ethane;methane;5-methyl-3-propan-2-yl-1,2-oxazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylpyrazine;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine
CID 162165714
1-methyl-3-propan-2-ylpyrazole;2-(oxan-4-yl)-4-propan-2-ylpyridine;2-piperidin-1-yl-6-propan-2-ylpyridine;2-propan-2-ylpyridine;2-propan-2-yl-1,3-thiazole
CID 162117240
1-(1,3-dimethylpyrazol-4-yl)-N-(2-pyridin-2-ylethyl)ethanamine
CID 65192001
ethane;2-methylpropane;2-propan-2-ylpyridine
CID 160963174
N-[(1,3-dimethylpyrazol-4-yl)-naphthalen-1-ylmethyl]ethanamine
CID 102803470
bis(2-propan-2-ylpyridine);bis(3-propan-2-ylpyridine)
CID 158875666

Frequently Asked Questions

What is the IUPAC name of cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine?
The IUPAC name of cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine (CID 165041347) is cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine.
What is the SMILES notation for cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine?
The canonical SMILES for cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine is CC(C)c1cccc2ccoc12.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccn1C.CC(C)c1ccn(C)n1.Cc1nn(C)cc1C(C)C.
What is the InChIKey of cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine?
The InChIKey is OEGRFLSTRYRZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O.C9H12.C8H14N2.C8H13N.C8H11N.C7H12N2/c1-8(2)10-5-3-4-9-6-7-12-11(9)10;1-8(2)9-6-4-3-5-7-9;1-6(2)8-5-10(4)9-7(8)3;1-7(2)8-5-4-6-9(8)3;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-5-9(3)8-7/h3-8H,1-2H3;3-8H,1-2H3;5-6H,1-4H3;4-7H,1-3H3;3-7H,1-2H3;4-6H,1-3H3.
What are the key properties of cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine?
cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine has a molecular weight of 787.19 g/mol, XLogP of 14.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1,3-dimethyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-2-propan-2-ylpyrrole;7-propan-2-yl-1-benzofuran;2-propan-2-ylpyridine is sourced from PubChem (CID 165041347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).