methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate

C31H28N4O2 — CID 135343162

IUPACmethyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1C(c2cnn(C)c2)C1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C31H28N4O2/c1-34-19-22(18-33-34)27-28(29(27)30(36)37-2)26-20-35(21-32-26)31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21,27-29H,1-2H3
InChIKeyBHAYVECPQAAGCL-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.13
Rot. Bonds7

About methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate

methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 135343162) has the molecular formula C31H28N4O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate
PubChem CID135343162
Molecular FormulaC31H28N4O2
Molecular Weight488.59 g/mol
Exact Mass488.22
IUPAC Namemethyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1C(c2cnn(C)c2)C1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C31H28N4O2/c1-34-19-22(18-33-34)27-28(29(27)30(36)37-2)26-20-35(21-32-26)31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21,27-29H,1-2H3
InChIKeyBHAYVECPQAAGCL-UHFFFAOYSA-N
XLogP5.13
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid
CID 10992893
Ethyl 4-(1-trityl-1h-imidazol-4-yl)butanoate
CID 11568047
Methyl 4-[2-[[3-[1-(fluoromethyl)pyrazol-4-yl]benzoyl]amino]-1-phenylimidazol-4-yl]butanoate
CID 156212719
cis-(1R,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid
CID 11025652
Methyl 3-(1-Tritylimidazol-4-yl) Propionate
CID 10475868
trans-butyl (1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate
CID 10765977
trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate
CID 10789724
trans-(1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid
CID 10982118
2-(Benzylidene-amino)-3-(1-trityl-1H-imidazol-4-yl)-2-(1-trityl-1H-imidazol-4-ylmethyl)-propionic acid methyl ester
CID 15491432
butyl (2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate
CID 18395343
butyl (2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate
CID 18395344
3-[1-(triphenylmethyl)-1H-imidazol4-yl]-cyclopropanecarboxylic acid
CID 19593132

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate (CID 135343162) is methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate is COC(=O)C1C(c2cnn(C)c2)C1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is BHAYVECPQAAGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2/c1-34-19-22(18-33-34)27-28(29(27)30(36)37-2)26-20-35(21-32-26)31(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-21,27-29H,1-2H3.
What are the key properties of methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate?
methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 488.59 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylpyrazol-4-yl)-3-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 135343162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).