methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate

C13H19ClN2O3S — CID 107778002

IUPACmethyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)Cc2c(C)nn(C)c2Cl)CC1
InChIInChI=1S/C13H19ClN2O3S/c1-9-10(12(14)16(2)15-9)7-20(18)8-13(4-5-13)6-11(17)19-3/h4-8H2,1-3H3
InChIKeyAIDXZASVTSQJIL-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.97
Rot. Bonds6

About methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate

methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate (PubChem CID 107778002) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate
PubChem CID107778002
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Namemethyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CS(=O)Cc2c(C)nn(C)c2Cl)CC1
InChIInChI=1S/C13H19ClN2O3S/c1-9-10(12(14)16(2)15-9)7-20(18)8-13(4-5-13)6-11(17)19-3/h4-8H2,1-3H3
InChIKeyAIDXZASVTSQJIL-UHFFFAOYSA-N
XLogP1.97
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate (CID 107778002) is methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate is COC(=O)CC1(CS(=O)Cc2c(C)nn(C)c2Cl)CC1.
What is the InChIKey of methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate?
The InChIKey is AIDXZASVTSQJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-9-10(12(14)16(2)15-9)7-20(18)8-13(4-5-13)6-11(17)19-3/h4-8H2,1-3H3.
What are the key properties of methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate has a molecular weight of 318.83 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylsulfinylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).