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

C15H23ClN2O2S — CID 107776204

IUPACmethyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCCc1nn(CC)c(CSCC2(CC(=O)OC)CC2)c1Cl
InChIInChI=1S/C15H23ClN2O2S/c1-4-11-14(16)12(18(5-2)17-11)9-21-10-15(6-7-15)8-13(19)20-3/h4-10H2,1-3H3
InChIKeyDDIBEHNVVJOOGQ-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.70
Rot. Bonds8

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

methyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776204) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is methyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate
PubChem CID107776204
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Namemethyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate
SMILESCCc1nn(CC)c(CSCC2(CC(=O)OC)CC2)c1Cl
InChIInChI=1S/C15H23ClN2O2S/c1-4-11-14(16)12(18(5-2)17-11)9-21-10-15(6-7-15)8-13(19)20-3/h4-10H2,1-3H3
InChIKeyDDIBEHNVVJOOGQ-UHFFFAOYSA-N
XLogP3.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[[1-(chloromethyl)cyclopropyl]methyl]-1,3-diethylpyrazole
CID 66036687
methyl 2-[1-(pyrimidin-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107776125
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 115455672
methyl 2-[1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107776352
methyl 2-[1-(2-ethylsulfonylethylsulfanylmethyl)cyclopropyl]acetate
CID 107775995
methyl 2-[1-[(3,5-dimethylphenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000231
[1-[[(4-chloro-1,3-diethylpyrazol-5-yl)methylamino]methyl]cyclohexyl]methanol
CID 103966491
methyl 2-[1-(3-methylbutylsulfanylmethyl)cyclopropyl]acetate
CID 107775963
methyl 2-[1-[(3-methoxy-3-methylbutyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776455
methyl 2-[1-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 114000181
methyl 2-[1-(3-oxopropylsulfanylmethyl)cyclopropyl]acetate
CID 107777659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate (CID 107776204) is methyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate is CCc1nn(CC)c(CSCC2(CC(=O)OC)CC2)c1Cl.
What is the InChIKey of methyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate?
The InChIKey is DDIBEHNVVJOOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2S/c1-4-11-14(16)12(18(5-2)17-11)9-21-10-15(6-7-15)8-13(19)20-3/h4-10H2,1-3H3.
What are the key properties of methyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate has a molecular weight of 330.88 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methylsulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).