tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole

C64H96N20O4S+2 — CID 161316915

About tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole

tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole (PubChem CID 161316915) has the molecular formula C64H96N20O4S+2 and a molecular weight of 1241.67 g/mol. Its IUPAC name is tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole.

Molecular Properties

• Compound Name: tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole
• PubChem CID: 161316915
• Molecular Formula: C64H96N20O4S+2
• Molecular Weight: 1241.67 g/mol
• Exact Mass: 1240.76
• IUPAC Name: tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole
• SMILES: CC(=O)n1cc(C)cn1.C[C@H]1C=CN=[N+]1C.Cc1cc[n+](O)cc1.Cc1cc[nH]c1.Cc1ccn(C)n1.Cc1ccn[nH]1.Cc1cn(C)cn1.Cc1cn[nH]c1.Cc1cnc[nH]1.Cc1cnn(C(=O)OC(C)(C)C)c1.Cc1cnn(C)c1.Cc1cscc1C
• InChI: InChI=1S/C9H14N2O2.C6H8N2O.C6H8NO.C6H8S.3C5H8N2.C5H9N2.C5H7N.3C4H6N2/c1-7-5-10-11(6-7)8(12)13-9(2,3)4;1-5-3-7-8(4-5)6(2)9;1-6-2-4-7(8)5-3-6;1-5-3-7-4-6(5)2;1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-5-2-3-6-4-5;1-4-2-5-3-6-4;1-4-2-5-6-3-4;1-4-2-3-5-6-4/h5-6H,1-4H3;3-4H,1-2H3;2-5,8H,1H3;4*3-4H,1-2H3;3-5H,1-2H3;2-4,6H,1H3;3*2-3H,1H3,(H,5,6)/q;;+1;;;;;+1;;;;/t;;;;;;;5-;;;;/m.......0..../s1
• InChIKey: GPMZHZYXMPTKAU-AJAAGOGXSA-N
• XLogP: 12.37
• TPSA: 273.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.67
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole?

The IUPAC name of tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole (CID 161316915) is tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole.

What is the SMILES notation for tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole?

The canonical SMILES for tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole is CC(=O)n1cc(C)cn1.C[C@H]1C=CN=[N+]1C.Cc1cc[n+](O)cc1.Cc1cc[nH]c1.Cc1ccn(C)n1.Cc1ccn[nH]1.Cc1cn(C)cn1.Cc1cn[nH]c1.Cc1cnc[nH]1.Cc1cnn(C(=O)OC(C)(C)C)c1.Cc1cnn(C)c1.Cc1cscc1C.

What is the InChIKey of tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole?

The InChIKey is GPMZHZYXMPTKAU-AJAAGOGXSA-N. The full InChI is InChI=1S/C9H14N2O2.C6H8N2O.C6H8NO.C6H8S.3C5H8N2.C5H9N2.C5H7N.3C4H6N2/c1-7-5-10-11(6-7)8(12)13-9(2,3)4;1-5-3-7-8(4-5)6(2)9;1-6-2-4-7(8)5-3-6;1-5-3-7-4-6(5)2;1-5-3-7(2)4-6-5;1-5-3-6-7(2)4-5;1-5-3-4-7(2)6-5;1-5-3-4-6-7(5)2;1-5-2-3-6-4-5;1-4-2-5-3-6-4;1-4-2-5-6-3-4;1-4-2-3-5-6-4/h5-6H,1-4H3;3-4H,1-2H3;2-5,8H,1H3;4*3-4H,1-2H3;3-5H,1-2H3;2-4,6H,1H3;3*2-3H,1H3,(H,5,6)/q;;+1;;;;;+1;;;;/t;;;;;;;5-;;;;/m.......0..../s1.

What are the key properties of tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole?

tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole has a molecular weight of 1241.67 g/mol, XLogP of 12.37, 0 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-methylpyrazole-1-carboxylate;1,4-dimethylimidazole;1,3-dimethylpyrazole;1,4-dimethylpyrazole;(3S)-2,3-dimethyl-3H-pyrazol-2-ium;3,4-dimethylthiophene;1-hydroxy-4-methylpyridin-1-ium;5-methyl-1H-imidazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;1-(4-methylpyrazol-1-yl)ethanone;3-methyl-1H-pyrrole is sourced from PubChem (CID 161316915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).