ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

C24H33Cl2N5O4Si — CID 140882986

IUPACethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)C(C)(C)[Si](C)(C)C)CN(C(=O)Nc1c(Cl)cccc1Cl)C2(C)C
InChIInChI=1S/C24H33Cl2N5O4Si/c1-9-35-22(34)31-19(28-20(32)24(4,5)36(6,7)8)14-13-30(23(2,3)18(14)29-31)21(33)27-17-15(25)11-10-12-16(17)26/h10-12H,9,13H2,1-8H3,(H,27,33)(H,28,32)
InChIKeyJGXFZZARKWZSJV-UHFFFAOYSA-N
MW554.55 g/mol
LogP6.53
Rot. Bonds5

About ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate

ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (PubChem CID 140882986) has the molecular formula C24H33Cl2N5O4Si and a molecular weight of 554.55 g/mol. Its IUPAC name is ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
PubChem CID140882986
Molecular FormulaC24H33Cl2N5O4Si
Molecular Weight554.55 g/mol
Exact Mass553.17
IUPAC Nameethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)C(C)(C)[Si](C)(C)C)CN(C(=O)Nc1c(Cl)cccc1Cl)C2(C)C
InChIInChI=1S/C24H33Cl2N5O4Si/c1-9-35-22(34)31-19(28-20(32)24(4,5)36(6,7)8)14-13-30(23(2,3)18(14)29-31)21(33)27-17-15(25)11-10-12-16(17)26/h10-12H,9,13H2,1-8H3,(H,27,33)(H,28,32)
InChIKeyJGXFZZARKWZSJV-UHFFFAOYSA-N
XLogP6.53
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-(2,6-difluorophenyl)acetyl]-6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate
CID 67237062
5-O-tert-butyl 2-O-ethyl 6,6-dimethyl-3-[[4-(4-methylpiperazin-1-yl)-3-nitrobenzoyl]amino]-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 68989603
ethyl 2-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 3702390
5-[(2-hydroxy-1-phenylethyl)carbamoyl]-6,6-dimethyl-3-[(1-trimethylsilylcyclobutanecarbonyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylic acid
CID 151131557
5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 58015647
5-O-tert-butyl 1-O-ethyl 6,6-dimethyl-3-[(3-nitrobenzoyl)amino]-4H-pyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 121438506
1-[(2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65499998
ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
CID 58258592
ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 141232141
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 25313437
N-(2,6-dichlorophenyl)-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516489
N-(2,6-dichlorophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 19555733

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The IUPAC name of ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate (CID 140882986) is ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is CCOC(=O)n1nc2c(c1NC(=O)C(C)(C)[Si](C)(C)C)CN(C(=O)Nc1c(Cl)cccc1Cl)C2(C)C.
What is the InChIKey of ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
The InChIKey is JGXFZZARKWZSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33Cl2N5O4Si/c1-9-35-22(34)31-19(28-20(32)24(4,5)36(6,7)8)14-13-30(23(2,3)18(14)29-31)21(33)27-17-15(25)11-10-12-16(17)26/h10-12H,9,13H2,1-8H3,(H,27,33)(H,28,32).
What are the key properties of ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate?
ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate has a molecular weight of 554.55 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,6-dichlorophenyl)carbamoyl]-6,6-dimethyl-3-[(2-methyl-2-trimethylsilylpropanoyl)amino]-4H-pyrrolo[3,4-c]pyrazole-2-carboxylate is sourced from PubChem (CID 140882986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).