methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate

C17H25ClN4O3Si — CID 171630161

IUPACmethyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(N)c(-c2c(N)c(Cl)nn2COCC[Si](C)(C)C)c1
InChIInChI=1S/C17H25ClN4O3Si/c1-24-17(23)11-5-6-13(19)12(9-11)15-14(20)16(18)21-22(15)10-25-7-8-26(2,3)4/h5-6,9H,7-8,10,19-20H2,1-4H3
InChIKeyXQSPZUOKHVDTQS-UHFFFAOYSA-N
MW396.95 g/mol
LogP3.47
Rot. Bonds7

About methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate

methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate (PubChem CID 171630161) has the molecular formula C17H25ClN4O3Si and a molecular weight of 396.95 g/mol. Its IUPAC name is methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate
PubChem CID171630161
Molecular FormulaC17H25ClN4O3Si
Molecular Weight396.95 g/mol
Exact Mass396.14
IUPAC Namemethyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(N)c(-c2c(N)c(Cl)nn2COCC[Si](C)(C)C)c1
InChIInChI=1S/C17H25ClN4O3Si/c1-24-17(23)11-5-6-13(19)12(9-11)15-14(20)16(18)21-22(15)10-25-7-8-26(2,3)4/h5-6,9H,7-8,10,19-20H2,1-4H3
InChIKeyXQSPZUOKHVDTQS-UHFFFAOYSA-N
XLogP3.47
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.95
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 171830742
methyl 1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 140802943
methyl 2-[6-chloro-3-oxo-2-(2-trimethylsilylethoxymethyl)pyridazin-4-yl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 68680030
5-(2-amino-5-chlorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 171757792
methyl 4-[5-chloro-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylbenzoate
CID 176706576
[3-bromo-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-phenylmethanone
CID 157048343
methyl 6-amino-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carboxylate
CID 169304257
methyl 4-(2-chloropyrimidin-4-yl)-3-(2-trimethylsilylethoxymethoxy)benzoate
CID 162361540
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
methyl 4-amino-3-(1-ethylpyrazol-4-yl)benzoate
CID 156613093
4-[4-amino-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-chloro-2-(difluoromethyl)pyridin-3-amine
CID 171630055
methyl 4-amino-3-(3,3,3-trifluoroprop-1-en-2-yl)-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carboxylate
CID 167439416

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate?
The IUPAC name of methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate (CID 171630161) is methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate is COC(=O)c1ccc(N)c(-c2c(N)c(Cl)nn2COCC[Si](C)(C)C)c1.
What is the InChIKey of methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate?
The InChIKey is XQSPZUOKHVDTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O3Si/c1-24-17(23)11-5-6-13(19)12(9-11)15-14(20)16(18)21-22(15)10-25-7-8-26(2,3)4/h5-6,9H,7-8,10,19-20H2,1-4H3.
What are the key properties of methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate?
methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate has a molecular weight of 396.95 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate is sourced from PubChem (CID 171630161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).