ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate

C20H30N2O3Si — CID 173012103

IUPACethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(C(O[SiH](C)C)C(C)(C)C)cc2)c1
InChIInChI=1S/C20H30N2O3Si/c1-7-24-19(23)17-12-21-22(14-17)13-15-8-10-16(11-9-15)18(20(2,3)4)25-26(5)6/h8-12,14,18,26H,7,13H2,1-6H3
InChIKeyCOCIBXRVGBKPIL-UHFFFAOYSA-N
MW374.56 g/mol
LogP4.20
Rot. Bonds7

About ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 173012103) has the molecular formula C20H30N2O3Si and a molecular weight of 374.56 g/mol. Its IUPAC name is ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate
PubChem CID173012103
Molecular FormulaC20H30N2O3Si
Molecular Weight374.56 g/mol
Exact Mass374.20
IUPAC Nameethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(C(O[SiH](C)C)C(C)(C)C)cc2)c1
InChIInChI=1S/C20H30N2O3Si/c1-7-24-19(23)17-12-21-22(14-17)13-15-8-10-16(11-9-15)18(20(2,3)4)25-26(5)6/h8-12,14,18,26H,7,13H2,1-6H3
InChIKeyCOCIBXRVGBKPIL-UHFFFAOYSA-N
XLogP4.20
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.56
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 58081217
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CID 135353252
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CID 166964963
ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 156771833
1-ethylpyrazole-4-carboxylic acid;ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
CID 175889166
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CID 129097196
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CID 175986068
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CID 81498202
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate;1H-pyrazole-4-carboxylic acid
CID 175889479
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate (CID 173012103) is ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(C(O[SiH](C)C)C(C)(C)C)cc2)c1.
What is the InChIKey of ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is COCIBXRVGBKPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3Si/c1-7-24-19(23)17-12-21-22(14-17)13-15-8-10-16(11-9-15)18(20(2,3)4)25-26(5)6/h8-12,14,18,26H,7,13H2,1-6H3.
What are the key properties of ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 374.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(1-dimethylsilyloxy-2,2-dimethylpropyl)phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 173012103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).