ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate

C13H22N2O3S — CID 107753290

IUPACethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CS(=O)C(C)C(C)C
InChIInChI=1S/C13H22N2O3S/c1-6-18-13(16)11-7-14-15(5)12(11)8-19(17)10(4)9(2)3/h7,9-10H,6,8H2,1-5H3
InChIKeyHXPMOZUMALECAH-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.89
Rot. Bonds6

About ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate

ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate (PubChem CID 107753290) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate
PubChem CID107753290
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Nameethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1CS(=O)C(C)C(C)C
InChIInChI=1S/C13H22N2O3S/c1-6-18-13(16)11-7-14-15(5)12(11)8-19(17)10(4)9(2)3/h7,9-10H,6,8H2,1-5H3
InChIKeyHXPMOZUMALECAH-UHFFFAOYSA-N
XLogP1.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-methyl-5-[(4-methylphenyl)sulfinylmethyl]pyrazole-4-carboxylate
CID 116632493
ethyl 5-[(2-chlorophenyl)sulfinylmethyl]-1-methylpyrazole-4-carboxylate
CID 116632491
ethyl 1-methyl-5-[(2-propan-2-yloxyethylamino)methyl]pyrazole-4-carboxylate
CID 116631548
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 5-[[ethyl(2-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116632227
ethyl 5-[[1-(dimethylamino)propan-2-ylamino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631467
ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629704
ethyl 5-[(2-hydroxyethylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630781
ethyl 5-[(1-hydroxybutan-2-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116630783
ethyl 5-[(2,6-dimethylthiomorpholin-4-yl)methyl]-1-methylpyrazole-4-carboxylate
CID 116632169
ethyl 5-[[bis(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631873
ethyl 1-methyl-5-[(1-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylate
CID 116630796

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate (CID 107753290) is ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1CS(=O)C(C)C(C)C.
What is the InChIKey of ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate?
The InChIKey is HXPMOZUMALECAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-6-18-13(16)11-7-14-15(5)12(11)8-19(17)10(4)9(2)3/h7,9-10H,6,8H2,1-5H3.
What are the key properties of ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate?
ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate has a molecular weight of 286.40 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(3-methylbutan-2-ylsulfinylmethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 107753290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).