5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate

C19H26ClN2O3Si- — CID 131736852

IUPAC5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate
SMILESCc1cc(C)c(-c2c(C)c(Cl)nn2COCC[Si](C)(C)C)cc1C(=O)[O-]
InChIInChI=1S/C19H27ClN2O3Si/c1-12-9-13(2)16(19(23)24)10-15(12)17-14(3)18(20)21-22(17)11-25-7-8-26(4,5)6/h9-10H,7-8,11H2,1-6H3,(H,23,24)/p-1
InChIKeyJMRIWNMRKMKGMG-UHFFFAOYSA-M
MW393.97 g/mol
LogP3.80
Rot. Bonds7

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

5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate (PubChem CID 131736852) has the molecular formula C19H26ClN2O3Si- and a molecular weight of 393.97 g/mol. Its IUPAC name is 5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate.

Molecular Properties

Compound Name5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate
PubChem CID131736852
Molecular FormulaC19H26ClN2O3Si-
Molecular Weight393.97 g/mol
Exact Mass393.14
IUPAC Name5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate
SMILESCc1cc(C)c(-c2c(C)c(Cl)nn2COCC[Si](C)(C)C)cc1C(=O)[O-]
InChIInChI=1S/C19H27ClN2O3Si/c1-12-9-13(2)16(19(23)24)10-15(12)17-14(3)18(20)21-22(17)11-25-7-8-26(4,5)6/h9-10H,7-8,11H2,1-6H3,(H,23,24)/p-1
InChIKeyJMRIWNMRKMKGMG-UHFFFAOYSA-M
XLogP3.80
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.97
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate
CID 171630161
methyl 5-methyl-2-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 171830742
2-[(4,5-dimethylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156784527
methyl 5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridine-3-carboxylate
CID 170590267
2-[(4-chloro-3-methylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156901511
3,5-dichloro-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxamide
CID 86688715
[3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]methanol
CID 171404429
3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine
CID 171630150
3-(6-chloropyrimidin-4-yl)-2-(2-trimethylsilylethoxymethyl)indazol-5-ol
CID 136640945
4-[4-amino-3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-chloro-2-(difluoromethyl)pyridin-3-amine
CID 171630055
2-[(6-chloro-5-methylindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 176896044
methyl 4-[5-chloro-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylbenzoate
CID 176706576

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate?
The IUPAC name of 5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate (CID 131736852) is 5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate.
What is the SMILES notation for 5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate?
The canonical SMILES for 5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate is Cc1cc(C)c(-c2c(C)c(Cl)nn2COCC[Si](C)(C)C)cc1C(=O)[O-].
What is the InChIKey of 5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate?
The InChIKey is JMRIWNMRKMKGMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27ClN2O3Si/c1-12-9-13(2)16(19(23)24)10-15(12)17-14(3)18(20)21-22(17)11-25-7-8-26(4,5)6/h9-10H,7-8,11H2,1-6H3,(H,23,24)/p-1.
What are the key properties of 5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate?
5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate has a molecular weight of 393.97 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate is sourced from PubChem (CID 131736852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).