5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole

C53H104N12 — CID 158649412

IUPAC5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole
SMILESCC.CC.CC.CC.CC.CC(C)c1ccn(C)n1.CC(C)c1cn(C)cn1.CC(C)c1cncn1C.CC(C)c1cnn(C)c1.CC(C)c1nccn1C.CCC(C)c1ccnn1C
InChIInChI=1S/C8H14N2.5C7H12N2.5C2H6/c1-4-7(2)8-5-6-9-10(8)3;1-6(2)7-4-9(3)5-8-7;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-8-9(3)5-7;1-6(2)7-8-4-5-9(7)3;1-6(2)7-4-5-9(3)8-7;5*1-2/h5-7H,4H2,1-3H3;5*4-6H,1-3H3;5*1-2H3
InChIKeyIBJBUEGTEUPDQC-UHFFFAOYSA-N
MW909.50 g/mol
LogP14.78
Rot. Bonds7

About 5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole

5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole (PubChem CID 158649412) has the molecular formula C53H104N12 and a molecular weight of 909.50 g/mol. Its IUPAC name is 5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole
PubChem CID158649412
Molecular FormulaC53H104N12
Molecular Weight909.50 g/mol
Exact Mass908.85
IUPAC Name5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole
SMILESCC.CC.CC.CC.CC.CC(C)c1ccn(C)n1.CC(C)c1cn(C)cn1.CC(C)c1cncn1C.CC(C)c1cnn(C)c1.CC(C)c1nccn1C.CCC(C)c1ccnn1C
InChIInChI=1S/C8H14N2.5C7H12N2.5C2H6/c1-4-7(2)8-5-6-9-10(8)3;1-6(2)7-4-9(3)5-8-7;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-8-9(3)5-7;1-6(2)7-8-4-5-9(7)3;1-6(2)7-4-5-9(3)8-7;5*1-2/h5-7H,4H2,1-3H3;5*4-6H,1-3H3;5*1-2H3
InChIKeyIBJBUEGTEUPDQC-UHFFFAOYSA-N
XLogP14.78
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.50
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole with MolForge

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Related Compounds

3,5-diethyl-1-methyl-4-[[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]methyl]pyrazole
CID 164626719
1-[Di(pyrazol-1-yl)methyl]pyrazole;1-methyl-2-[3-(1-methylimidazol-2-yl)-2-[(1-methylimidazol-2-yl)methyl]propyl]imidazole;1-[2-methyl-3-pyrazol-1-yl-2-(pyrazol-1-ylmethyl)propyl]pyrazole;1-[3-pyrazol-1-yl-2-(pyrazol-1-ylmethyl)propyl]pyrazole;tri(pyrazol-1-yl)boranuide;tris[3,5-bis(trifluoromethyl)pyrazol-1-yl]boranuide;tris(3,5-dimethylpyrazol-1-yl)boranuide;tris(3-methyl-2-sulfanylideneimidazolidin-1-yl)boranuide
CID 160638012
1,2-Dimethyl-4-propan-2-ylimidazole;1,4-di(propan-2-yl)pyrazole;1-(2-methoxyethyl)-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;2-methyl-1-(4-propan-2-ylpyrazol-1-yl)propan-2-ol;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole;1-methyl-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 160692085
3-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-1-ethyl-5-methylpyrazole;4-tert-butyl-1-methylimidazole;3-tert-butyl-5-methyl-1H-pyrazole;4-tert-butyl-2-methyltriazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole
CID 162107385
3-Cyclopropyl-1-propan-2-ylpyrazole;3-(difluoromethyl)-1-propan-2-yl-1,2,4-triazole;3,5-dimethyl-1-propan-2-yl-1,2,4-triazole;3-ethyl-1-propan-2-yl-1,2,4-triazole;4-(1-fluoroethyl)-1-propan-2-yltriazole;methane;3-methyl-1-propan-2-ylpyrazole;3-methyl-1-propan-2-yl-1,2,4-triazole;4-methyl-1-propan-2-yltriazole;5-methyl-1-propan-2-yl-1,2,4-triazole;1-propan-2-ylpyrazole-3-carbonitrile;bis(1-propan-2-ylpyrrole-3-carbonitrile);1-propan-2-yltetrazole;1-propan-2-yl-1,2,4-triazole;1-propan-2-yl-3-(trifluoromethyl)pyrazole;1-propan-2-yl-3-(trifluoromethyl)-1,2,4-triazole
CID 163951110
1-cyclopropyl-5-propan-2-ylpyrazole;1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole;1,5-di(propan-2-yl)imidazole;bis(1,5-di(propan-2-yl)pyrazole);1-ethyl-5-propan-2-ylpyrazole;1-(1-fluorobutan-2-yl)-5-propan-2-ylpyrazole;4-fluoro-1,5-di(propan-2-yl)pyrazole;1-(1-fluoroethyl)-5-propan-2-ylpyrazole;3-methyl-1,5-di(propan-2-yl)pyrazole;1-methyl-2-propan-2-ylimidazole;5-methyl-4-propan-2-yl-1-propylpyrazole;bis(1-methyl-5-propan-2-ylpyrazole);tris(4-propan-2-yl-1-propylpyrazole);5-propan-2-yl-1-(trideuteriomethyl)pyrazole;5-propan-2-yl-1-(trifluoromethyl)pyrazole;5-propan-2-yl-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole;3-propan-2-yl-1-(3,3,3-trifluoropropyl)pyrazole
CID 168383567
1-(1,3-Difluoropropan-2-yl)-5-propan-2-ylpyrazole;1-(3,3-difluoropropyl)-5-methyl-4-propan-2-ylpyrazole;1,5-di(propan-2-yl)imidazole;1,5-di(propan-2-yl)pyrazole;1-ethyl-5-methyl-4-propan-2-ylpyrazole;1-(1-fluoroethyl)-5-propan-2-ylpyrazole;3-methyl-1,5-di(propan-2-yl)pyrazole;1-methyl-2-propan-2-ylpyrrole;5-methyl-4-propan-2-yl-1-(3,3,3-trifluoropropyl)pyrazole;tris(4-propan-2-yl-1-propylpyrazole);3-propan-2-yl-1-(3,3,3-trifluoropropyl)pyrrole
CID 168396494
1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole;1-(difluoromethyl)-5-propan-2-ylpyrazole;1-(1,3-difluoropropan-2-yl)-5-propan-2-ylpyrazole;1,5-di(propan-2-yl)imidazole;bis(1,5-di(propan-2-yl)pyrazole);1-ethyl-5-propan-2-ylpyrazole;4-fluoro-1,5-di(propan-2-yl)pyrazole;3-methyl-1,5-di(propan-2-yl)pyrazole;5-methyl-4-propan-2-yl-1-propylpyrazole;tris(1-methyl-5-propan-2-ylpyrazole);3-propan-2-yl-1-propylpyrazole;tris(4-propan-2-yl-1-propylpyrazole);5-propan-2-yl-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole
CID 168399562
(4R,7R)-4-methyl-2-[(1-methylimidazol-2-yl)-[(4R,7R)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydroindazol-2-yl]methyl]-7-propan-2-yl-4,5,6,7-tetrahydroindazole
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2,7,12,17-Tetrakis(1-ethyl-3-methylimidazol-3-ium-2-yl)-23,24-dimethyl-21,22-diaza-23,24-diazoniahexacyclo[9.9.2.13,6.113,16.08,22.018,21]tetracosa-1,3(24),4,6,8,10,12,14,16(23),17,19-undecaene
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CID 129212814

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole?
The IUPAC name of 5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole (CID 158649412) is 5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole.
What is the SMILES notation for 5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole?
The canonical SMILES for 5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole is CC.CC.CC.CC.CC.CC(C)c1ccn(C)n1.CC(C)c1cn(C)cn1.CC(C)c1cncn1C.CC(C)c1cnn(C)c1.CC(C)c1nccn1C.CCC(C)c1ccnn1C.
What is the InChIKey of 5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole?
The InChIKey is IBJBUEGTEUPDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.5C7H12N2.5C2H6/c1-4-7(2)8-5-6-9-10(8)3;1-6(2)7-4-9(3)5-8-7;1-6(2)7-4-8-5-9(7)3;1-6(2)7-4-8-9(3)5-7;1-6(2)7-8-4-5-9(7)3;1-6(2)7-4-5-9(3)8-7;5*1-2/h5-7H,4H2,1-3H3;5*4-6H,1-3H3;5*1-2H3.
What are the key properties of 5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole?
5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole has a molecular weight of 909.50 g/mol, XLogP of 14.78, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1-methylpyrazole;ethane;1-methyl-2-propan-2-ylimidazole;1-methyl-4-propan-2-ylimidazole;1-methyl-5-propan-2-ylimidazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole is sourced from PubChem (CID 158649412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).