methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate

C12H19ClN2O4S — CID 66113990

IUPACmethyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate
SMILESCCn1nc(C)c(Cl)c1CS(=O)(=O)C(C)CC(=O)OC
InChIInChI=1S/C12H19ClN2O4S/c1-5-15-10(12(13)9(3)14-15)7-20(17,18)8(2)6-11(16)19-4/h8H,5-7H2,1-4H3
InChIKeyZOLVDKHVRDUTAU-UHFFFAOYSA-N
MW322.81 g/mol
LogP1.73
Rot. Bonds6

About methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate

methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate (PubChem CID 66113990) has the molecular formula C12H19ClN2O4S and a molecular weight of 322.81 g/mol. Its IUPAC name is methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate
PubChem CID66113990
Molecular FormulaC12H19ClN2O4S
Molecular Weight322.81 g/mol
Exact Mass322.08
IUPAC Namemethyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate
SMILESCCn1nc(C)c(Cl)c1CS(=O)(=O)C(C)CC(=O)OC
InChIInChI=1S/C12H19ClN2O4S/c1-5-15-10(12(13)9(3)14-15)7-20(17,18)8(2)6-11(16)19-4/h8H,5-7H2,1-4H3
InChIKeyZOLVDKHVRDUTAU-UHFFFAOYSA-N
XLogP1.73
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate?
The IUPAC name of methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate (CID 66113990) is methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate.
What is the SMILES notation for methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate?
The canonical SMILES for methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate is CCn1nc(C)c(Cl)c1CS(=O)(=O)C(C)CC(=O)OC.
What is the InChIKey of methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate?
The InChIKey is ZOLVDKHVRDUTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O4S/c1-5-15-10(12(13)9(3)14-15)7-20(17,18)8(2)6-11(16)19-4/h8H,5-7H2,1-4H3.
What are the key properties of methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate?
methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate has a molecular weight of 322.81 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfonyl]butanoate is sourced from PubChem (CID 66113990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).