methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate

C43H40N4O4 — CID 69418787

IUPACmethyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1Cn1c(C)c(C(=O)OC(C)(C)C)c(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C43H40N4O4/c1-29-38(32-24-22-31(26-44)23-25-32)39(41(49)51-42(3,4)5)30(2)46(29)28-37-36(40(48)50-6)27-47(45-37)43(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-25,27H,28H2,1-6H3
InChIKeyIYSHGYQBMLYWCE-UHFFFAOYSA-N
MW676.82 g/mol
LogP8.47
Rot. Bonds9

About methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate

methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate (PubChem CID 69418787) has the molecular formula C43H40N4O4 and a molecular weight of 676.82 g/mol. Its IUPAC name is methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate
PubChem CID69418787
Molecular FormulaC43H40N4O4
Molecular Weight676.82 g/mol
Exact Mass676.30
IUPAC Namemethyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1Cn1c(C)c(C(=O)OC(C)(C)C)c(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C43H40N4O4/c1-29-38(32-24-22-31(26-44)23-25-32)39(41(49)51-42(3,4)5)30(2)46(29)28-37-36(40(48)50-6)27-47(45-37)43(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-25,27H,28H2,1-6H3
InChIKeyIYSHGYQBMLYWCE-UHFFFAOYSA-N
XLogP8.47
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(4-cyanophenyl)-2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrrole-3-carboxylate
CID 69416497
methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 23030356
tert-butyl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-2-cyano-4-(4-cyanophenyl)-5-methylpyrrole-3-carboxylate
CID 59765510
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013
methyl 1-benzyl-4-(4-cyanophenyl)-2-methylpyrrole-3-carboxylate
CID 45139279
methyl 3-(4-cyanophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate
CID 135064086
1-O-tert-butyl 3-O-methyl 4-bromo-2,5-dimethylpyrrole-1,3-dicarboxylate;methyl 4-(4-cyanophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 160895090
[5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate
CID 87996725
tert-butyl 4-(4-cyanophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 59765522
propan-2-yl 1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(1,1-difluoroethyl)-5-methylpyrrole-3-carboxylate
CID 143243764
tert-butyl 5-cyano-6-(2,2-dimethylpropyl)-2-methyl-4-(4-methylphenyl)pyridine-3-carboxylate
CID 51050834
tert-butyl 2,5-dimethyl-4-phenylfuran-3-carboxylate
CID 13130673

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate?
The IUPAC name of methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate (CID 69418787) is methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate?
The canonical SMILES for methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate is COC(=O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1Cn1c(C)c(C(=O)OC(C)(C)C)c(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate?
The InChIKey is IYSHGYQBMLYWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O4/c1-29-38(32-24-22-31(26-44)23-25-32)39(41(49)51-42(3,4)5)30(2)46(29)28-37-36(40(48)50-6)27-47(45-37)43(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35/h7-25,27H,28H2,1-6H3.
What are the key properties of methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate?
methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate has a molecular weight of 676.82 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(4-cyanophenyl)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-1-yl]methyl]-1-tritylpyrazole-4-carboxylate is sourced from PubChem (CID 69418787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).