methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate

C12H20N2O2S — CID 66114843

IUPACmethyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate
SMILESCCn1nc(C)cc1CSC(C)CC(=O)OC
InChIInChI=1S/C12H20N2O2S/c1-5-14-11(6-9(2)13-14)8-17-10(3)7-12(15)16-4/h6,10H,5,7-8H2,1-4H3
InChIKeyLJFWELAIDHSNCG-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.40
Rot. Bonds6

About methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate

methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate (PubChem CID 66114843) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate
PubChem CID66114843
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Namemethyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate
SMILESCCn1nc(C)cc1CSC(C)CC(=O)OC
InChIInChI=1S/C12H20N2O2S/c1-5-14-11(6-9(2)13-14)8-17-10(3)7-12(15)16-4/h6,10H,5,7-8H2,1-4H3
InChIKeyLJFWELAIDHSNCG-UHFFFAOYSA-N
XLogP2.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-5-(propan-2-ylsulfanylmethyl)pyrazole-3-carboxylic acid
CID 117217375
methyl 2-[(2-ethyl-5-methylpyrazol-3-yl)amino]acetate
CID 154882023
1-(2-ethyl-5-methylpyrazol-3-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554959
methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 106993407
methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
CID 4992492
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate
CID 110005388
methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]butanoate
CID 66115770
3-(2-ethyl-5-methylpyrazol-3-yl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 66036946
methyl (3S)-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methylsulfanyl]butanoate
CID 96503472
methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate
CID 66116187
1-(2-ethyl-5-methylpyrazol-3-yl)-3-methoxybutan-2-amine
CID 79616916
1-(2-ethyl-5-methylpyrazol-3-yl)hexan-2-one
CID 79405118

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate?
The IUPAC name of methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate (CID 66114843) is methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate is CCn1nc(C)cc1CSC(C)CC(=O)OC.
What is the InChIKey of methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate?
The InChIKey is LJFWELAIDHSNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-5-14-11(6-9(2)13-14)8-17-10(3)7-12(15)16-4/h6,10H,5,7-8H2,1-4H3.
What are the key properties of methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate?
methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate has a molecular weight of 256.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfanyl]butanoate is sourced from PubChem (CID 66114843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).