ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

C27H36N4O5Si — CID 140817128

IUPACethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)C1([Si](C)(C)C)CCC1)CN(C(=O)/C=C(\O)c1ccccc1)C2(C)C
InChIInChI=1S/C27H36N4O5Si/c1-7-36-25(35)31-23(28-24(34)27(14-11-15-27)37(4,5)6)19-17-30(26(2,3)22(19)29-31)21(33)16-20(32)18-12-9-8-10-13-18/h8-10,12-13,16,32H,7,11,14-15,17H2,1-6H3,(H,28,34)/b20-16-
InChIKeyGLMKMOLEOJWWAG-SILNSSARSA-N
MW524.69 g/mol
LogP5.27
Rot. Bonds6

About ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (PubChem CID 140817128) has the molecular formula C27H36N4O5Si and a molecular weight of 524.69 g/mol. Its IUPAC name is ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
PubChem CID140817128
Molecular FormulaC27H36N4O5Si
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC Nameethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)C1([Si](C)(C)C)CCC1)CN(C(=O)/C=C(\O)c1ccccc1)C2(C)C
InChIInChI=1S/C27H36N4O5Si/c1-7-36-25(35)31-23(28-24(34)27(14-11-15-27)37(4,5)6)19-17-30(26(2,3)22(19)29-31)21(33)16-20(32)18-12-9-8-10-13-18/h8-10,12-13,16,32H,7,11,14-15,17H2,1-6H3,(H,28,34)/b20-16-
InChIKeyGLMKMOLEOJWWAG-SILNSSARSA-N
XLogP5.27
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The IUPAC name of ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (CID 140817128) is ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is CCOC(=O)n1nc2c(c1NC(=O)C1([Si](C)(C)C)CCC1)CN(C(=O)/C=C(\O)c1ccccc1)C2(C)C.
What is the InChIKey of ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The InChIKey is GLMKMOLEOJWWAG-SILNSSARSA-N. The full InChI is InChI=1S/C27H36N4O5Si/c1-7-36-25(35)31-23(28-24(34)27(14-11-15-27)37(4,5)6)19-17-30(26(2,3)22(19)29-31)21(33)16-20(32)18-12-9-8-10-13-18/h8-10,12-13,16,32H,7,11,14-15,17H2,1-6H3,(H,28,34)/b20-16-.
What are the key properties of ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate has a molecular weight of 524.69 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-3-hydroxy-3-phenylprop-2-enoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is sourced from PubChem (CID 140817128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).