ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate

C12H18N2O3S — CID 103485728

IUPACethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CSc1cc(C)nn1C
InChIInChI=1S/C12H18N2O3S/c1-4-17-12(16)6-5-10(15)8-18-11-7-9(2)13-14(11)3/h7H,4-6,8H2,1-3H3
InChIKeyNKKVATKAUGOKQW-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.73
Rot. Bonds7

About ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate

ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate (PubChem CID 103485728) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate
PubChem CID103485728
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nameethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)CSc1cc(C)nn1C
InChIInChI=1S/C12H18N2O3S/c1-4-17-12(16)6-5-10(15)8-18-11-7-9(2)13-14(11)3/h7H,4-6,8H2,1-3H3
InChIKeyNKKVATKAUGOKQW-UHFFFAOYSA-N
XLogP1.73
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid
CID 62409331
ethyl 2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoate
CID 62403592
propan-2-yl 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetate
CID 62408199
methyl 4-(2,5-dimethylpyrazol-3-yl)sulfanylbutanoate
CID 62408578
ethyl 5-(3-methylphenyl)sulfanyl-4-oxopentanoate
CID 66323173
2-amino-4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-methylbutanoic acid
CID 62403777
ethyl 4-oxo-5-(1,3,4-thiadiazol-2-ylsulfanyl)pentanoate
CID 103485711
1-[2-(2,5-dimethylpyrazol-3-yl)sulfanylacetyl]piperidine-4-carbohydrazide
CID 63580535
ethyl 3-(2,5-dimethylpyrazol-3-yl)-3-oxopropanoate
CID 6422536
4-(2,5-dimethylpyrazol-3-yl)sulfanyl-2-ethylbut-2-enoic acid
CID 77102376
ethyl 4-[(2,5-dimethylpyrazole-3-carbonyl)amino]butanoate
CID 61039145
ethyl 5-(3-chlorophenyl)sulfanyl-4-oxopentanoate
CID 66323393

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate?
The IUPAC name of ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate (CID 103485728) is ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate?
The canonical SMILES for ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate is CCOC(=O)CCC(=O)CSc1cc(C)nn1C.
What is the InChIKey of ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate?
The InChIKey is NKKVATKAUGOKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-4-17-12(16)6-5-10(15)8-18-11-7-9(2)13-14(11)3/h7H,4-6,8H2,1-3H3.
What are the key properties of ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate?
ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate has a molecular weight of 270.35 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-oxopentanoate is sourced from PubChem (CID 103485728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).